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Source author record

Yu Yang

Yu Yang appears in the imported research catalog. Authorship, coauthor and topic links are available while profile ownership is still unclaimed.

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cond-mat.mtrl-sciMachine Learningmath.OCeess.SYphysics.chem-phquant-phSystems and ControlComputer VisionDistributed, Parallel, and Cluster ComputingArtificial Intelligencemath.COphysics.soc-phSocial and Information Networkscond-mat.othermath.AGmath.NTphysics.comp-phComputational Engineering, Finance, and ScienceComputer Science and Game Theorycond-mat.mes-hallcond-mat.str-elcs.CYDatabasesDiscrete Mathematicseess.IVHardware Architecturemath-phmath.MPMethodologyMultimedianlin.CDOther Computer Sciencephysics.acc-phphysics.atm-clusphysics.med-phphysics.plasm-ph

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Published work

60 published item(s)

preprint2026arXiv

GLM-5V-Turbo: Toward a Native Foundation Model for Multimodal Agents

We present GLM-5V-Turbo, a step toward native foundation models for multimodal agents. As foundation models are increasingly deployed in real environments, agentic capability depends not only on language reasoning, but also on the ability to perceive, interpret, and act over heterogeneous contexts such as images, videos, webpages, documents, GUIs. GLM-5V-Turbo is built around this objective: multimodal perception is integrated as a core component of reasoning, planning, tool use, and execution, rather than as an auxiliary interface to a language model. This report summarizes the main improvements behind GLM-5V-Turbo across model design, multimodal training, reinforcement learning, toolchain expansion, and integration with agent frameworks. These developments lead to strong performance in multimodal coding, visual tool use, and framework-based agentic tasks, while preserving competitive text-only coding capability. More importantly, our development process offers practical insights for building multimodal agents, highlighting the central role of multimodal perception, hierarchical optimization, and reliable end-to-end verification.

0 citations0 reviewsNo code linkedOpen access
preprint2023arXiv

Topological Structures of Moduli Spaces of Curves and Anabelian Geometry in Positive Characteristic

In the present paper, we study a new kind of anabelian phenomenon concerning the smooth pointed stable curves in positive characteristic. It shows that the topological structures of moduli spaces of curves can be understood from the viewpoint of anabelian geometry. We formulate some new anabelian-geometric conjectures relating the tame fundamental groups of curves over algebraically closed fields of characteristic $p>0$ to the moduli spaces of curves. These conjectures are generalized versions of the weak Isom-version of the Grothendieck conjecture for curves over algebraically closed fields of characteristic $p>0$ which was formulated by Tamagawa. Moreover, we prove that the conjectures hold for certain points lying in the moduli space of curves of genus $0$.

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preprint2022arXiv

A Dimension-Insensitive Algorithm for Stochastic Zeroth-Order Optimization

This paper concerns a convex, stochastic zeroth-order optimization (S-ZOO) problem. The objective is to minimize the expectation of a cost function whose gradient is not directly accessible. For this problem, traditional optimization algorithms mostly yield query complexities that grow polynomially with dimensionality (the number of decision variables). Consequently, these methods may not perform well in solving massive-dimensional problems arising in many modern applications. Although more recent methods can be provably dimension-insensitive, almost all of them require arguably more stringent conditions such as everywhere sparse or compressible gradient. In this paper, we propose a sparsity-inducing stochastic gradient-free (SI-SGF) algorithm, which provably yields a dimension-free (up to a logarithmic term) query complexity in both convex and strongly convex cases. Such insensitivity to the dimensionality growth is proven, for the first time, to be achievable when neither gradient sparsity nor gradient compressibility is satisfied. Our numerical results demonstrate a consistency between our theoretical prediction and the empirical performance.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

A Proximal Linearization-based Decentralized Method for Nonconvex Problems with Nonlinear Constraints

Decentralized optimization for non-convex problems are now demanding by many emerging applications (e.g., smart grids, smart building, etc.). Though dramatic progress has been achieved in convex problems, the results for non-convex cases, especially with non-linear constraints, are still largely unexplored. This is mainly due to the challenges imposed by the non-linearity and non-convexity, which makes establishing the convergence conditions bewildered. This paper investigates decentralized optimization for a class of structured non-convex problems characterized by: (i) nonconvex global objective function (possibly nonsmooth) and (ii) coupled nonlinear constraints and local bounded convex constraints w.r.t. the agents. For such problems, a decentralized approach called Proximal Linearizationbased Decentralized Method (PLDM) is proposed. Different from the traditional (augmented) Lagrangian-based methods which usually require the exact (local) optima at each iteration, the proposed method leverages a proximal linearization-based technique to update the decision variables iteratively, which makes it computationally efficient and viable for the non-linear cases. Under some standard conditions, the PLDM global convergence and local convergence rate to the epsilon-critical points are studied based on the Kurdyka-Lojasiewicz property which holds for most analytical functions. Finally, the performance and efficacy of the method are illustrated through a numerical example and an application to multi-zone heating, ventilation and air-conditioning (HVAC) control.

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preprint2022arXiv

A Survey of ADMM Variants for Distributed Optimization: Problems, Algorithms and Features

By coordinating terminal smart devices or microprocessors to engage in cooperative computation to achieve systemlevel targets, distributed optimization is incrementally favored by both engineering and computer science. The well-known alternating direction method of multipliers (ADMM) has turned out to be one of the most popular tools for distributed optimization due to many advantages, such as modular structure, superior convergence, easy implementation and high flexibility. In the past decade, ADMM has experienced widespread developments. The developments manifest in both handling more general problems and enabling more effective implementation. Specifically, the method has been generalized to broad classes of problems (i.e.,multi-block, coupled objective, nonconvex, etc.). Besides, it has been extensively reinforced for more effective implementation, such as improved convergence rate, easier subproblems, higher computation efficiency, flexible communication, compatible with inaccurate information, robust to communication delays, etc. These developments lead to a plentiful of ADMM variants to be celebrated by broad areas ranging from smart grids, smart buildings, wireless communications, machine learning and beyond. However, there lacks a survey to document those developments and discern the results. To achieve such a goal, this paper provides a comprehensive survey on ADMM variants. Particularly, we discern the five major classes of problems that have been mostly concerned and discuss the related ADMM variants in terms of main ideas, main assumptions, convergence behaviors and main features. In addition, we figure out several important future research directions to be addressed. This survey is expected to work as a tutorial for both developing distributed optimization in broad areas and identifying existing theoretical research gaps.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

An Exact Method for the Daily Package Shipment Problem with Outsourcing

The package shipment problem requires to optimally co-design paths for both packages and a heterogeneous fleet in a transit center network (TCN). Instances arising from the package delivery industry in China usually involve more than ten thousand origin-destination (OD) pairs and have to be solved daily within an hour. Motivated by the fact that there is no interaction among different origin centers due to their competitive relationship, we propose a novel two-layer localized package shipment on a TCN (LPS-TCN) model that exploits outsourcing for cost saving. Consequently, the original problem breaks into a set of much smaller shipment problems, each of which has hundreds of OD pairs and is subsequently modelled as a mixed integer program (MIP). Since the LPS-TCN model is proved to be Strongly NP-hard and contains tens of thousands of feasible paths, an off-the-shelf MIP solver cannot produce a reliable solution in a practically acceptable amount of time. We develop a column generation based algorithm that iteratively adds "profitable" paths and further enhance it by problem-specific cutting planes and variable bound tightening techniques. Computational experiments on realistic instances from a major Chinese package express company demonstrate that the LPS-TCN model can yield solutions that bring daily economic cost reduction up to 1 million CNY for the whole TCN. In addition, our proposed algorithm solves the LPS-TCN model substantially faster than CPLEX, one of the state-of-the-art commercial MIP solvers.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Communication-Efficient Decentralized Online Continuous DR-Submodular Maximization

Maximizing a monotone submodular function is a fundamental task in machine learning, economics, and statistics. In this paper, we present two communication-efficient decentralized online algorithms for the monotone continuous DR-submodular maximization problem, both of which reduce the number of per-function gradient evaluations and per-round communication complexity from $T^{3/2}$ to $1$. The first one, One-shot Decentralized Meta-Frank-Wolfe (Mono-DMFW), achieves a $(1-1/e)$-regret bound of $O(T^{4/5})$. As far as we know, this is the first one-shot and projection-free decentralized online algorithm for monotone continuous DR-submodular maximization. Next, inspired by the non-oblivious boosting function \citep{zhang2022boosting}, we propose the Decentralized Online Boosting Gradient Ascent (DOBGA) algorithm, which attains a $(1-1/e)$-regret of $O(\sqrt{T})$. To the best of our knowledge, this is the first result to obtain the optimal $O(\sqrt{T})$ against a $(1-1/e)$-approximation with only one gradient inquiry for each local objective function per step. Finally, various experimental results confirm the effectiveness of the proposed methods.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Explaining Deep Convolutional Neural Networks via Latent Visual-Semantic Filter Attention

Interpretability is an important property for visual models as it helps researchers and users understand the internal mechanism of a complex model. However, generating semantic explanations about the learned representation is challenging without direct supervision to produce such explanations. We propose a general framework, Latent Visual Semantic Explainer (LaViSE), to teach any existing convolutional neural network to generate text descriptions about its own latent representations at the filter level. Our method constructs a mapping between the visual and semantic spaces using generic image datasets, using images and category names. It then transfers the mapping to the target domain which does not have semantic labels. The proposed framework employs a modular structure and enables to analyze any trained network whether or not its original training data is available. We show that our method can generate novel descriptions for learned filters beyond the set of categories defined in the training dataset and perform an extensive evaluation on multiple datasets. We also demonstrate a novel application of our method for unsupervised dataset bias analysis which allows us to automatically discover hidden biases in datasets or compare different subsets without using additional labels. The dataset and code are made public to facilitate further research.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Feature Construction and Selection for PV Solar Power Modeling

Using solar power in the process industry can reduce greenhouse gas emissions and make the production process more sustainable. However, the intermittent nature of solar power renders its usage challenging. Building a model to predict photovoltaic (PV) power generation allows decision-makers to hedge energy shortages and further design proper operations. The solar power output is time-series data dependent on many factors, such as irradiance and weather. A machine learning framework for 1-hour ahead solar power prediction is developed in this paper based on the historical data. Our method extends the input dataset into higher dimensional Chebyshev polynomial space. Then, a feature selection scheme is developed with constrained linear regression to construct the predictor for different weather types. Several tests show that the proposed approach yields lower mean squared error than classical machine learning methods, such as support vector machine (SVM), random forest (RF), and gradient boosting decision tree (GBDT).

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Improving Cooperative Game Theory-based Data Valuation via Data Utility Learning

The Shapley value (SV) and Least core (LC) are classic methods in cooperative game theory for cost/profit sharing problems. Both methods have recently been proposed as a principled solution for data valuation tasks, i.e., quantifying the contribution of individual datum in machine learning. However, both SV and LC suffer computational challenges due to the need for retraining models on combinatorially many data subsets. In this work, we propose to boost the efficiency in computing Shapley value or Least core by learning to estimate the performance of a learning algorithm on unseen data combinations. Theoretically, we derive bounds relating the error in the predicted learning performance to the approximation error in SV and LC. Empirically, we show that the proposed method can significantly improve the accuracy of SV and LC estimation.

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preprint2022arXiv

MNL-Bandits under Inventory and Limited Switches Constraints

Optimizing the assortment of products to display to customers is a key to increasing revenue for both offline and online retailers. To trade-off between exploring customers' preference and exploiting customers' choices learned from data, in this paper, by adopting the Multi-Nomial Logit (MNL) choice model to capture customers' choices over products, we study the problem of optimizing assortments over a planning horizon $T$ for maximizing the profit of the retailer. To make the problem setting more practical, we consider both the inventory constraint and the limited switches constraint, where the retailer cannot use up the resource inventory before time $T$ and is forbidden to switch the assortment shown to customers too many times. Such a setting suits the case when an online retailer wants to dynamically optimize the assortment selection for a population of customers. We develop an efficient UCB-like algorithm to optimize the assortments while learning customers' choices from data. We prove that our algorithm can achieve a sub-linear regret bound $\tilde{O}\left(T^{1-α/2}\right)$ if $O(T^α)$ switches are allowed. %, and our regret bound is optimal with respect to $T$. Extensive numerical experiments show that our algorithm outperforms baselines and the gap between our algorithm's performance and the theoretical upper bound is small.

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preprint2022arXiv

Multiparameter simultaneous optimal estimation with an SU(2) coding unitary evolution

In a ubiquitous $SU(2)$ dynamics, achieving the simultaneous optimal estimation of multiple parameters is significant but difficult. Using quantum control to optimize this $SU(2)$ coding unitary evolution is one of solutions. We propose a method, characterized by the nested cross-products of the coefficient vector $\mathbf{X}$ of $SU(2)$ generators and its partial derivative $\partial_\ell \mathbf{X}$, to investigate the control-enhanced quantum multiparameter estimation. Our work reveals that quantum control is not always functional in improving the estimation precision, which depends on the characterization of an $SU(2)$ dynamics with respect to the objective parameter. This characterization is quantified by the angle $α_\ell$ between $\mathbf{X}$ and $\partial_\ell \mathbf{X}$. For an $SU(2)$ dynamics featured by $α_\ell=π/2$, the promotion of the estimation precision can get the most benefits from the controls. When $α_\ell$ gradually closes to $0$ or $π$, the precision promotion contributed to by quantum control correspondingly becomes inconspicuous. Until a dynamics with $α_\ell=0$ or $π$, quantum control completely loses its advantage. In addition, we find a set of conditions restricting the simultaneous optimal estimation of all the parameters, but fortunately, which can be removed by using a maximally entangled two-qubit state as the probe state and adding an ancillary channel into the configuration. Lastly, a spin-$1/2$ system is taken as an example to verify the above-mentioned conclusions. Our proposal sufficiently exhibits the hallmark of control-enhancement in fulfilling the multiparameter estimation mission, and it is applicable to an arbitrary $SU(2)$ parametrization process.

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preprint2022arXiv

Online Learning for Non-monotone Submodular Maximization: From Full Information to Bandit Feedback

In this paper, we revisit the online non-monotone continuous DR-submodular maximization problem over a down-closed convex set, which finds wide real-world applications in the domain of machine learning, economics, and operations research. At first, we present the Meta-MFW algorithm achieving a $1/e$-regret of $O(\sqrt{T})$ at the cost of $T^{3/2}$ stochastic gradient evaluations per round. As far as we know, Meta-MFW is the first algorithm to obtain $1/e$-regret of $O(\sqrt{T})$ for the online non-monotone continuous DR-submodular maximization problem over a down-closed convex set. Furthermore, in sharp contrast with ODC algorithm \citep{thang2021online}, Meta-MFW relies on the simple online linear oracle without discretization, lifting, or rounding operations. Considering the practical restrictions, we then propose the Mono-MFW algorithm, which reduces the per-function stochastic gradient evaluations from $T^{3/2}$ to 1 and achieves a $1/e$-regret bound of $O(T^{4/5})$. Next, we extend Mono-MFW to the bandit setting and propose the Bandit-MFW algorithm which attains a $1/e$-regret bound of $O(T^{8/9})$. To the best of our knowledge, Mono-MFW and Bandit-MFW are the first sublinear-regret algorithms to explore the one-shot and bandit setting for online non-monotone continuous DR-submodular maximization problem over a down-closed convex set, respectively. Finally, we conduct numerical experiments on both synthetic and real-world datasets to verify the effectiveness of our methods.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Optimal Network Charge for Peer-to-Peer Energy Trading: A Grid Perspective

Peer-to-peer (P2P) energy trading is a promising market scheme to accommodate the increasing distributed energy resources (DERs). However, how P2P to be integrated into the existing power systems remains to be investigated. In this paper, we apply network charge as a means for the grid operator to attribute transmission loss and ensure network constraints for empowering P2P transaction. The interaction between the grid operator and the prosumers is modeled as a Stackelberg game, which yields a bi-level optimization problem. We prove that the Stackelberg game admits an equilibrium network charge price. Besides, we propose a method to obtain the network charge price by converting the bi-level optimization into a single-level mixed-integer quadratic programming (MIQP), which can handle a reasonable scale of prosumers efficiently. Simulations on the IEEE bus systems show that the proposed optimal network charge is favorable as it can benefit both the grid operator and the prosumers for empowering the P2P market, and achieves near-optimal social welfare. Moreover, the results show that the presence of energy storage will make the prosumers more sensitive to the network charge price changes.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Proximal ADMM for Nonconvex and Nonsmooth Optimization

By enabling the nodes or agents to solve small-sized subproblems to achieve coordination, distributed algorithms are favored by many networked systems for efficient and scalable computation. While for convex problems, substantial distributed algorithms are available, the results for the more broad nonconvex counterparts are extremely lacking. This paper develops a distributed algorithm for a class of nonconvex and nonsmooth problems featured by i) a nonconvex objective formed by both separate and composite objective components regarding the decision components of interconnected agents, ii) local bounded convex constraints, and iii) coupled linear constraints. This problem is directly originated from smart buildings and is also broad in other domains. To provide a distributed algorithm with convergence guarantee, we revise the powerful tool of alternating direction method of multiplier (ADMM) and proposed a proximal ADMM. Specifically, noting that the main difficulty to establish the convergence for the nonconvex and nonsmooth optimization within the ADMM framework is to assume the boundness of dual updates, we propose to update the dual variables in a discounted manner. This leads to the establishment of a so-called sufficiently decreasing and lower bounded Lyapunov function, which is critical to establish the convergence. We prove that the method converges to some approximate stationary points. We besides showcase the efficacy and performance of the method by a numerical example and the concrete application to multi-zone heating, ventilation, and air-conditioning (HVAC) control in smart buildings.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Stochastic Continuous Submodular Maximization: Boosting via Non-oblivious Function

In this paper, we revisit Stochastic Continuous Submodular Maximization in both offline and online settings, which can benefit wide applications in machine learning and operations research areas. We present a boosting framework covering gradient ascent and online gradient ascent. The fundamental ingredient of our methods is a novel non-oblivious function $F$ derived from a factor-revealing optimization problem, whose any stationary point provides a $(1-e^{-γ})$-approximation to the global maximum of the $γ$-weakly DR-submodular objective function $f\in C^{1,1}_L(\mathcal{X})$. Under the offline scenario, we propose a boosting gradient ascent method achieving $(1-e^{-γ}-ε^{2})$-approximation after $O(1/ε^2)$ iterations, which improves the $(\frac{γ^2}{1+γ^2})$ approximation ratio of the classical gradient ascent algorithm. In the online setting, for the first time we consider the adversarial delays for stochastic gradient feedback, under which we propose a boosting online gradient algorithm with the same non-oblivious function $F$. Meanwhile, we verify that this boosting online algorithm achieves a regret of $O(\sqrt{D})$ against a $(1-e^{-γ})$-approximation to the best feasible solution in hindsight, where $D$ is the sum of delays of gradient feedback. To the best of our knowledge, this is the first result to obtain $O(\sqrt{T})$ regret against a $(1-e^{-γ})$-approximation with $O(1)$ gradient inquiry at each time step, when no delay exists, i.e., $D=T$. Finally, numerical experiments demonstrate the effectiveness of our boosting methods.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Three-body problem -- from Newton to supercomputer plus machine learning

The famous three-body problem can be traced back to Newton in 1687, but quite few families of periodic orbits were found in 300 years thereafter. In this paper, we propose an effective approach and roadmap to numerically gain planar periodic orbits of three-body systems with arbitrary masses by means of machine learning based on an artificial neural network (ANN) model. Given any a known periodic orbit as a starting point, this approach can provide more and more periodic orbits (of the same family name) with variable masses, while the mass domain having periodic orbits becomes larger and larger, and the ANN model becomes wiser and wiser. Finally we have an ANN model trained by means of all obtained periodic orbits of the same family, which provides a convenient way to give accurate enough predictions of periodic orbits with arbitrary masses for physicists and astronomers. It suggests that the high-performance computer and artificial intelligence (including machine learning) should be the key to gain periodic orbits of the famous three-body problem.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Towards Better Dermoscopic Image Feature Representation Learning for Melanoma Classification

Deep learning-based melanoma classification with dermoscopic images has recently shown great potential in automatic early-stage melanoma diagnosis. However, limited by the significant data imbalance and obvious extraneous artifacts, i.e., the hair and ruler markings, discriminative feature extraction from dermoscopic images is very challenging. In this study, we seek to resolve these problems respectively towards better representation learning for lesion features. Specifically, a GAN-based data augmentation (GDA) strategy is adapted to generate synthetic melanoma-positive images, in conjunction with the proposed implicit hair denoising (IHD) strategy. Wherein the hair-related representations are implicitly disentangled via an auxiliary classifier network and reversely sent to the melanoma-feature extraction backbone for better melanoma-specific representation learning. Furthermore, to train the IHD module, the hair noises are additionally labeled on the ISIC2020 dataset, making it the first large-scale dermoscopic dataset with annotation of hair-like artifacts. Extensive experiments demonstrate the superiority of the proposed framework as well as the effectiveness of each component. The improved dataset publicly avaliable at https://github.com/kirtsy/DermoscopicDataset.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Towards Transactive Energy: An Analysis of Information-related Practical Issues

The development of distributed energy resources, such as rooftop photovoltaic (PV) panels, batteries, and electric vehicles (EVs), has decentralized our power system operation, where transactive energy markets empower local energy exchanges. Transactive energy contributes to building a low-carbon energy system by better matching the distributed renewable sources and demand. Effective market mechanisms are a key part of transactive energy market design. Despite fruitful research on related topics, some practical challenges must be addressed. This review surveys three practical issues related to information exchange in transactive energy markets: asynchronous computing, truthful reporting, and privacy preservation. We summarize the state-of-the-art results and introduce relevant multidisciplinary theories. Based on these findings, we suggest several potential research directions that could provide insights for future studies.

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preprint2022arXiv

Understanding urban congestion with biking traffic and routing detour ratio

Bike-sharing systems have been regarded as a critical component of solutions towards the transition to greener and more sustainable transportation, with the benefits of reducing carbon emissions, improving public health, and mitigating congestion by replacing short-distance motorized trips. Due to better accessibility and usage flexibility, newly emergent dockless sharing bikes have become quite popular and are reviving the fashion of cycling in cities. Urban congestion is simultaneously influenced by heterogeneous saptio-temporal travel demands, topology and spatial characteristics of road networks, and the interplay between travel modes. In this paper, by considering aforementioned factors, we discover a robust sublinear scaling relation between the level of congestion for vehicles and the detour ratio weighted by biking traffic, which is intriguing given the fact that congestion and detour ratio is linearly independent. Such a scaling relation implies a strong interplay between vehicle traffic and cycling activities and can be applied in predictions for congestion or aggregated to more sophisticated traffic models. In addition, biking-traffic-weighted detour ratio can be applied to detect inefficient routes, which would help alleviate urban congestion, make better urban planning, and improve transportation efficiency and equity in cities.

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preprint2022arXiv

Untwining multiple parameters at the exclusive zero-coincidence points with quantum control

In this paper we address a special case of "sloppy" quantum estimation procedures which happens in the presence of intertwined parameters. A collection of parameters are said to be intertwined when their imprinting on the quantum probe that mediates the estimation procedure, is performed by a set of linearly dependent generators. Under this circumstance the individual values of the parameters can not be recovered unless one tampers with the encoding process itself. An example is presented by studying the estimation of the relative time-delays that accumulate along two parallel optical transmission lines. In this case we show that the parameters can be effectively untwined by inserting a sequence of balanced beam splitters (and eventually adding an extra phase shift on one of the lines) that couples the two lines at regular intervals in a setup that remind us a generalized Hong-Ou-Mandel (GHOM) interferometer. For the case of two time delays we prove that, when the employed probe is the frequency-correlated biphoton state, the untwining occurs in correspondence of exclusive zero-coincidence (EZC) point. Furthermore we show the statistical independence of two time delays and the optimality of the quantum Fisher information at the EZC point. Finally we prove the compatibility of this scheme by checking the weak commutativity condition associated with the symmetric logarithmic derivative operators.

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preprint2022arXiv

Vesyla-II: An Algorithm Library Development Tool for Synchoros VLSI Design Style

High-level synthesis (HLS) has been researched for decades and is still limited to fast FPGA prototyping and algorithmic RTL generation. A feasible end-to-end system-level synthesis solution has never been rigorously proven. Modularity and composability are the keys to enabling such a system-level synthesis framework that bridges the huge gap between system-level specification and physical level design. It implies that 1) modules in each abstraction level should be physically composable without any irregular glue logic involved and 2) the cost of each module in each abstraction level is accurately predictable. The ultimate reasons that limit how far the conventional HLS can go are precisely that it cannot generate modular designs that are physically composable and cannot accurately predict the cost of its design. In this paper, we propose Vesyla, not as yet another HLS tool, but as a synthesis tool that positions itself in a promising end-to-end synthesis framework and preserving its ability to generate physically composable modular design and to accurately predict its cost metrics. We present in the paper how Vesyla is constructed focusing on the novel platform it targets and the internal data structures that highlights the uniqueness of Vesyla. We also show how Vesyla will be positioned in the end-to-end synchoros synthesis framework called SiLago.

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preprint2022arXiv

Which Style Makes Me Attractive? Interpretable Control Discovery and Counterfactual Explanation on StyleGAN

The semantically disentangled latent subspace in GAN provides rich interpretable controls in image generation. This paper includes two contributions on semantic latent subspace analysis in the scenario of face generation using StyleGAN2. First, we propose a novel approach to disentangle latent subspace semantics by exploiting existing face analysis models, e.g., face parsers and face landmark detectors. These models provide the flexibility to construct various criterions with very concrete and interpretable semantic meanings (e.g., change face shape or change skin color) to restrict latent subspace disentanglement. Rich latent space controls unknown previously can be discovered using the constructed criterions. Second, we propose a new perspective to explain the behavior of a CNN classifier by generating counterfactuals in the interpretable latent subspaces we discovered. This explanation helps reveal whether the classifier learns semantics as intended. Experiments on various disentanglement criterions demonstrate the effectiveness of our approach. We believe this approach contributes to both areas of image manipulation and counterfactual explainability of CNNs. The code is available at \url{https://github.com/prclibo/ice}.

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preprint2021arXiv

Distributed Control of Multi-zone HVAC Systems Considering Indoor Air Quality

This paper studies a scalable control method for multi-zone heating, ventilation and air-conditioning (HVAC) systems to optimize the energy cost for maintaining thermal comfort and indoor air quality (IAQ) (represented by CO2) simultaneously. This problem is computationally challenging due to the complex system dynamics, various spatial and temporal couplings as well as multiple control variables to be coordinated. To address the challenges, we propose a two-level distributed method (TLDM) with a upper level and lower level control integrated. The upper level computes zone mass flow rates for maintaining zone thermal comfort with minimal energy cost, and then the lower level strategically regulates zone mass flow rates and the ventilation rate to achieve IAQ while preserving the near energy saving performance of upper level. As both the upper and lower level computation are deployed in a distributed manner, the proposed method is scalable and computationally efficient. The near-optimal performance of the method in energy cost saving is demonstrated through comparison with the centralized method. In addition, the comparisons with the existing distributed method show that our method can provide IAQ with only little increase of energy cost while the latter fails. Moreover, we demonstrate our method outperforms the demand controlled ventilation strategies (DCVs) for IAQ management with about 8-10% energy cost reduction.

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preprint2021arXiv

Maximums of generalized Hasse-Witt invariants and their applications to anabelian geometry

Let $(X, D_{X})$ be an arbitrary pointed stable curve of topological type $(g_{X}, n_{X})$ over an algebraically closed field of characteristic $p>0$. We prove that the generalized Hasse-Witt invariants of prime-to-$p$ cyclic admissible coverings of $(X, D_{X})$ attain maximum. As applications, we obtain an anabelian formula for $(g_{X}, n_{X})$, and prove that the field structures associated to inertia subgroups of marked points can be reconstructed group-theoretically from open continuous homomorphisms of admissible fundamental groups. Moreover, the formula for maximum generalized Hasse-Witt invariants and the result concerning reconstructions of field structures play important roles in the theory of moduli spaces of fundamental groups developed by the author of the present paper.

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preprint2021arXiv

Parity measurement in the strong dispersive regime of circuit quantum acoustodynamics

Mechanical resonators are emerging as an important new platform for quantum science and technologies. A large number of proposals for using them to store, process, and transduce quantum information motivates the development of increasingly sophisticated techniques for controlling mechanical motion in the quantum regime. By interfacing mechanical resonators with superconducting circuits, circuit quantum acoustodynamics (cQAD) can make a variety of important tools available for manipulating and measuring motional quantum states. Here we demonstrate direct measurements of the phonon number distribution and parity of nonclassical mechanical states. We do this by operating our system in the strong dispersive regime, where a superconducting qubit can be used to spectroscopically resolve phonon Fock states. These measurements are some of the basic building blocks for constructing acoustic quantum memories and processors. Furthermore, our results open the door to performing even more complex quantum algorithms using mechanical systems, such as quantum error correction and multi-mode operations.

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preprint2021arXiv

Selling Renewable Utilization Service to Consumers via Cloud Energy Storage

This paper proposes a cloud energy storage (CES) model for enabling local renewable integration of building consumers (BCs). Different from most existing third-party based ES sharing models that the energy storage operator (ESO) gains profit by leasing energy or power capacity, our CES model allows the ESO to sell renewable utilization service (RUS) to its consumers, i.e., the total amount of local renewable generation shifted to supply their demand. Notably, we propose a quadratic price model for the ESO charging its consumers by their requested RUS and formulate their interactions as a Stackelberg game, which admits an equilibrium. We prove the CES model outperforms individual ES (IES) model in social welfare. Besides, we study the performance of the CES model compared with the IES model and an existing ES sharing model (referring to VES model) via case studies. We demonstrate the CES model can provide 2-4 times profit to the ESO than the VES model. Meanwhile, higher cost reduction for the BCs are secured by the CES model. Moreover, we show the CES model can achieve near social optima and high ES efficiency (i.e., utilization) which are not provided by the other ES models.

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preprint2021arXiv

Stochastic Optimal Control of HVAC system for Energy-efficient Buildings

The heating, ventilation and air-conditioning (HVAC) system accounts for substantial energy use in buildings, whereas a large group of occupants are still not actually feeling comfortable staying inside. This poses the issue of developing energy-efficient HVAC control, i.e., reduce energy use (cost) while simultaneously enhancing human comfort. This paper pursues the objective and studies the stochastic optimal HVAC control subject to uncertain thermal demand (i.e., the weather and occupancy etc). Particularly, we involve the elaborate predicted mean vote (PMV) thermal comfort model in the optimization. The problem is computationally challenging due to the non-linear and non-analytical constraints imposed by the system dynamics and PMV model. We make the following contributions to address it. First, we formulate the problem as a Markov decision process (MDP) which is a desirable modeling technique capable of handling the complexities. Second, we propose a gradient-based learning (GB-L) method for progressively learning a stochastic control policy off-line and store it for on-line execution. Third, we prove the learning method converge to the optimal policies theoretically, and its performance (i.e., energy cost, thermal comfort and on-line computation) for HVAC control via simulations. The comparisons with the existing model predictive control based relaxation (MPC-R) method which is assumed with accurate future information and supposed to provide the near-optimal bounds, show that though there exists some performance loss in energy cost reduction (i.e., 6.5%), the proposed method can enable efficient on-line implementation (less than 1 second) and provide high probability of thermal comfort under uncertainties.

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preprint2020arXiv

An Overview of Researches on Laser Ion Acceleration Using Mixed Solid Target and Single Ion Target

The essay gives an overview on researches in the field of laser ion acceleration, focusing on two types of targets. There are many types of targets while they can all be divided into targets that apply single ion or multiple ions. Mixed solid targets are proven efficient in accelerating heavy ions and generate high-quality ion beams with energy divergence lower than 5%. Traditional methods like TNSA are mainly used to accelerate protons or heavy ions and there are still many spaces for modification and improvement. Applications of laser-driven ion beams are wide in fields like detector technology, cancer therapy and so on, which is promising and necessary.

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preprint2020arXiv

EPARS: Early Prediction of At-risk Students with Online and Offline Learning Behaviors

Early prediction of students at risk (STAR) is an effective and significant means to provide timely intervention for dropout and suicide. Existing works mostly rely on either online or offline learning behaviors which are not comprehensive enough to capture the whole learning processes and lead to unsatisfying prediction performance. We propose a novel algorithm (EPARS) that could early predict STAR in a semester by modeling online and offline learning behaviors. The online behaviors come from the log of activities when students use the online learning management system. The offline behaviors derive from the check-in records of the library. Our main observations are two folds. Significantly different from good students, STAR barely have regular and clear study routines. We devised a multi-scale bag-of-regularity method to extract the regularity of learning behaviors that is robust to sparse data. Second, friends of STAR are more likely to be at risk. We constructed a co-occurrence network to approximate the underlying social network and encode the social homophily as features through network embedding. To validate the proposed algorithm, extensive experiments have been conducted among an Asian university with 15,503 undergraduate students. The results indicate EPARS outperforms baselines by 14.62% ~ 38.22% in predicting STAR.

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preprint2020arXiv

The expected subtree number index in random polyphenylene and spiro chains

Subtree number index $\emph{STN}(G)$ of a graph $G$ is the number of nonempty subtrees of $G$. It is a structural and counting based topological index that has received more and more attention in recent years. In this paper we first obtain exact formulas for the expected values of subtree number index of random polyphenylene and spiro chains, which are molecular graphs of a class of unbranched multispiro molecules and polycyclic aromatic hydrocarbons. Moreover, we establish a relation between the expected values of the subtree number indices of a random polyphenylene and its corresponding hexagonal squeeze. We also present the average values for subtree number indices with respect to the set of all polyphenylene and spiro chains with $n$ hexagons.

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preprint2019arXiv

eBrainII: A 3 kW Realtime Custom 3D DRAM integrated ASIC implementation of a Biologically Plausible Model of a Human Scale Cortex

The Artificial Neural Networks (ANNs) like CNN/DNN and LSTM are not biologically plausible and in spite of their initial success, they cannot attain the cognitive capabilities enabled by the dynamic hierarchical associative memory systems of biological brains. The biologically plausible spiking brain models, for e.g. cortex, basal ganglia and amygdala have a greater potential to achieve biological brain like cognitive capabilities. Bayesian Confidence Propagation Neural Network (BCPNN) is a biologically plausible spiking model of cortex. A human scale model of BCPNN in real time requires 162 TFlops/s, 50 TBs of synaptic weight storage to be accessed with a bandwidth of 200 TBs. The spiking bandwidth is relatively modest at 250 GBs/s. A hand optimized implementation of rodent scale BCPNN has been implemented on Tesla K80 GPUs require 3 kW, we extrapolate from that a human scale network will require 3 MW. These power numbers rule out such implementations for field deployment as advanced cognition engines in embedded systems. The key innovation that this paper reports is that it is feasible and affordable to implement real time BCPNN as a custom tiled ASIC in 28 nm technology with custom 3D DRAM - eBrain II - that consumes 3 kWs for human scale and 12 W for rodent scale cortex model. Such implementations eminently fulfill the demands for field deployment.

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preprint2016arXiv

Activity Maximization by Effective Information Diffusion in Social Networks

In a social network, even about the same information the excitements between different pairs of users are different. If you want to spread a piece of new information and maximize the expected total amount of excitements, which seed users should you choose? This problem indeed is substantially different from the renowned influence maximization problem and cannot be tackled using the existing approaches. In this paper, motivated by the demand in a few interesting applications, we model the novel problem of activity maximization. We tackle the problem systematically. We first analyze the complexity and the approximability of the problem. We develop an upper bound and a lower bound that are submodular so that the Sandwich framework can be applied. We then devise a polling-based randomized algorithm that guarantees a data dependent approximation factor. Our experiments on three real data sets clearly verify the effectiveness and scalability of our method, as well as the advantage of our method against the other heuristic methods.

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preprint2016arXiv

Maximum atom-bond connectivity index with given graph parameters

The atom-bond connectivity (ABC) index is a degree-based topological index. It was introduced due to its applications in modeling the properties of certain molecular structures and has been since extensively studied. In this note, we examine the influence on the extremal values of the ABC index by various graph parameters. More specifically, we consider the maximum ABC index of connected graphs of given order, with fixed independence number, number of pendent vertices, chromatic number and edge-connectivity respectively. We provide characterizations of extremal structures as well as some conjectures. Numerical analysis of the extremal values are also presented.

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preprint2016arXiv

Randomized Algorithms For High Quality Treatment Planning in Volumetric Modulated Arc Therapy

In recent years, volumetric modulated arc therapy (VMAT) has been becoming a more and more important radiation technique widely used in clinical application for cancer treatment. One of the key problems in VMAT is treatment plan optimization, which is complicated due to the constraints imposed by the involved equipments. In this paper, we consider a model with four major constraints: the bound on the beam intensity, an upper bound on the rate of the change of the beam intensity, the moving speed of leaves of the multi-leaf collimator (MLC) and its directional-convexity. We solve the model by a two-stage algorithm: performing minimization with respect to the shapes of the aperture and the beam intensities alternatively. Specifically, the shapes of the aperture are obtained by a greedy algorithm whose performance is enhanced by random sampling in the leaf pairs with a decremental rate. The beam intensity is optimized using a gradient projection method with non-monotonic line search. We further improve the proposed algorithm by an incremental random importance sampling of the voxels to reduce the computational cost of the energy functional. Numerical simulations on two clinical cancer date sets demonstrate that our method is highly competitive to the state-of-the-art algorithms in terms of both computational time and quality of treatment planning.

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preprint2016arXiv

Schmidt number of bipartite and multipartite states under local projections

The Schmidt number is a fundamental parameter characterizing the properties of quantum states, and the local projections are a fundamental operation in quantum physics. We investigate the relation between the Schmidt numbers of bipartite states and their projected states. We show that there exist bipartite positive-partial-transpose (PPT) entangled states of any given Schmidt number. We further construct the notion of joint Schmidt number for multipartite states, and its relation with the Schmidt number of bipartite reduced density operators.

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preprint2015arXiv

Information Coverage Maximization in Social Networks

Social networks, due to their popularity, have been studied extensively these years. A rich body of these studies is related to influence maximization, which aims to select a set of seed nodes for maximizing the expected number of active nodes at the end of the process. However, the set of active nodes can not fully represent the true coverage of information propagation. A node may be informed of the information when any of its neighbours become active and try to activate it, though this node (namely informed node) is still inactive. Therefore, we need to consider both active nodes and informed nodes that are aware of the information when we study the coverage of information propagation in a network. Along this line, in this paper we propose a new problem called Information Coverage Maximization that aims to maximize the expected number of both active nodes and informed ones. After we prove that this problem is NP-hard and submodular in the independent cascade model and the linear threshold model, we design two algorithms to solve it. Extensive experiments on three real-world data sets demonstrate the performance of the proposed algorithms.

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preprint2013arXiv

Building the Chessboard-like Supramolecular Structure on Au (111) Surfaces

We investigate an anthracene derivative, 3(5)-(9-anthryl) pyrazole (ANP), self-assembled on the Au (111) surface by means of scanning tunneling microscopy (STM) and density functional theory (DFT) calculations. A chessboard-like network structure composed of ANP molecules is found, covering the whole Au (111) substrate. Our STM results and DFT calculations reveal that the formation of chessboard-like networks originates from a basic unit cell, a tetramer structure, which is formed by four ANP molecules connected through C-H-N hydrogen-bonds. The hydrogen bonds inside each tetramer and the molecular adsorption interaction are fundamentally important in providing a driving force for formation of the supramolecular networks.

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preprint2013arXiv

On BC-trees and BC-subtrees

A BC-tree (block-cutpoint-tree) is a tree (with at least two vertices) where the distance between any two leaves is even. Motivated from the study of the "core" of a graph, BC-trees provide an interesting class of trees. We consider questions related to BC-trees as an effort to make modest progress towards the understanding of this concept. Constructive algorithms are provided for BC-trees with given order and number of leaves whenever possible. The concept of BC-subtrees is naturally introduced. Inspired by analogous work on trees and subtrees, we also present some extremal results and briefly discuss the "middle part" of a tree with respect to the number of BC-subtrees.

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preprint2012arXiv

A Social Influence Model Based On Circuit Theory

Understanding the behaviors of information propagation is essential for the effective exploitation of social influence in social networks. However, few existing influence models are tractable and efficient for describing the information propagation process, especially when dealing with the difficulty of incorporating the effects of combined influences from multiple nodes. To this end, in this paper, we provide a social influence model that alleviates this obstacle based on electrical circuit theory. This model vastly improves the efficiency of measuring the influence strength between any pair of nodes, and can be used to interpret the real-world influence propagation process in a coherent way. In addition, this circuit theory model provides a natural solution to the social influence maximization problem. When applied to realworld data, the circuit theory model consistently outperforms the state-of-the-art methods and can greatly alleviate the computation burden of the influence maximization problem.

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preprint2012arXiv

Electron correlation and spin-orbit coupling effects in US3 and USe3

A systematic density functional theory (DFT)+U study is conducted to investigate the electron correlation and spin-orbit coupling (SOC) effects in US3 and USe3. Our calculations reveal that inclusion of the U term is essential to get energy band gaps for them, indicating the strong correlation effects for uranium 5f electrons. Taking consideration of the SOC effect results in small reduction on the electronic band gaps of US3 and USe3, but largely changes the energy band shapes around the Fermi energy. As a result, US3 has a direct band gap while USe3 has an indirect one. Our calculations predict that both US3 and USe3 are antiferromagnetic insulators, in agreement with corresponding experimental results. Based on our DFT+U calculations, we systematically present the ground-state electronic, mechanical, and Raman properties for US3 and USe3.

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preprint2012arXiv

Electronic, mechanical, and thermodynamic properties of americium dioxide

By performing density functional theory (DFT) +$U$ calculations, we systematically study the electronic, mechanical, tensile, and thermodynamic properties of AmO$_{2}$. The experimentally observed antiferromagnetic insulating feature [J. Chem. Phys. 63, 3174 (1975)] is successfully reproduced. It is found that the chemical bonding character in AmO$_{2}$ is similar to that in PuO$_{2}$, with smaller charge transfer and stronger covalent interactions between americium and oxygen atoms. The valence band maximum and conduction band minimum are contributed by 2$p-5f$ hybridized and 5$f$ electronic states respectively. The elastic constants and various moduli are calculated, which show that AmO$_{2}$ is less stable against shear forces than PuO$_{2}$. The stress-strain relationship of AmO$_{2}$ is examined along the three low-index directions by employing the first-principles computational tensile test method. It is found that similar to PuO$_{2}$, the [100] and [111] directions are the strongest and weakest tensile directions, respectively, but the theoretical tensile strengths of AmO$_{2}$ are smaller than those of PuO$_{2}$. The phonon dispersion curves of AmO$_{2}$ are calculated and the heat capacities as well as lattice expansion curve are subsequently determined. The lattice thermal conductance of AmO$_{2}$ is further evaluated and compared with attainable experiments. Our present work integrally reveals various physical properties of AmO$_{2}$ and can be referenced for technological applications of AmO$_{2}$ based materials.

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preprint2012arXiv

Phonon dispersion curves and thermodynamic properties of α-Pu2O3

A recent inelastic x-ray scattering study [Manley et al., Phys. Rev. B 85, 132301 (2012)] reveals that the phonon dispersion curves of PuO2 is considerably consistent with our previous density functional +$U$ results [Zhang et al., Phys. Rev. B 82, 144110 (2010)]. Here in the present work, using the same computational methods, we further obtain the phonon dispersion curves for α-Pu2O3. We find that the Pu-O bonding is weaker in α-Pu2O3 than in fluorite PuO2, and subsequently a frequency gap appears between the vibrations of oxygen and plutonium atoms. Based on the phonon dispersion curves and Helmholtz free energies of PuO2 and α-Pu2O3, we systematically calculate the reaction energies for the transformations between Pu, PuO2, and α-Pu2O3. It is revealed that the thermodynamic equilibrium of the system is dependent on temperature as well as on the chemical environment. High temperature and insufficient oxygen environment are in favor of the formation of α-Pu2O3.

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preprint2012arXiv

Thermodynamic properties and structural stability of thorium dioxide

Using density functional theory (DFT) calculations, we have systematically investigated the thermodynamic properties and structural stabilities of thorium dioxide (ThO$_2$). Based on the calculated phonon dispersion curves, we calculate the thermal expansion coefficient, bulk modulus, and heat capacities at different temperatures for ThO$_2$ under the quasi-harmonic approximation. All the results are in good agreement with corresponding experiments proving the validity of our methods. Our theoretical studies can help people more clearly understand the thermodynamic behaviors of ThO$_2$ at different temperatures. In addition, we have also studied possible defect formations and diffusion behaviors of helium in ThO$_2$, to discuss its structural stability. It is found that in intrinsic ThO$_2$ without any Fermi energy shifts, the interstitial Th$_i^{4+}$ defect other than oxygen or thorium vacancies, interstitial oxygen, and any kinds of Frenkel pairs, is most probable to form with an energy release of 1.74 eV. However, after upshifting the Fermi energy, the formation of the other defects also becomes possible. For helium diffusion, we find that only through the thorium vacancy can it happen with the small energy barrier of 0.52 eV. Otherwise, helium atoms can hardly incorporate or diffuse in ThO$_2$. Our results indicate that people should prevent upshifts of the Fermi energy of ThO$_2$ to avoid the formation of thorium vacancies and so as to prevent helium caused damages.

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preprint2011arXiv

Activated dissociation of O2 on Pb(111) surfaces by Pb adatoms

We investigate the dissociation of O2 on Pb(111) surface using first-principles calculations. It is found that in a practical high-vacuum environment, the adsorption of molecular O2 takes place on clean Pb surfaces only at low temperatures such as 100 K, but the O2 easily desorbs at (elevated) room temperatures. It is further found that the Pb adatoms enhance the molecular adsorption and activate the adsorbed O2 to dissociate during subsequent room-temperature annealing. Our theory explains the observation of a two-step oxidation process on the Pb surfaces by the unique role of Pb adatoms.

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preprint2011arXiv

Activated O2 dissociation and formation of oxide islands on the Be(0001) surface: Another atomistic model for metal oxidation

By simulating the dissociation of O2 molecules on the Be(0001) surface using the first-principles molecular dynamics approach, we propose a new atomistic model for the surface oxidation of sp metals. In our model, only the dissociation of the first oxygen molecule needs to overcome an energy barrier, while the subsequent oxygen molecules dissociate barrierlessly around the adsorption area. Consequently, oxide islands form on the metal surface, and grow up in a lateral way. We also discover that the firstly dissociated oxygen atoms are not so mobile on the Be(0001) surface, as on the Al(111) surface. Our atomistic model enlarges the knowledge on metal surface oxidations by perfectly explaining the initial stage during the surface oxidation of Be, and might be applicable to some other sp metal surfaces.

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preprint2011arXiv

Dissociation of hydrogen molecules on the clean and hydrogen-preadsorbed Be(0001) surface

Using first-principles calculations, we systematically study the potential energy surfaces and dissociation processes for hydrogen molecules on the clean and hydrogen-preadsorbed Be(0001) surfaces. It is found that the most energetically favored dissociation channel for H2 molecules on the clean Be surface is at the surface top site, with the minimum energy barrier of 0.75 eV. It is further found that after dissociation, hydrogen atoms do not like to cluster with each other, as well as to penetrate into subsurface sites. For the hydrogen-preadsorbed Be(0001) surface, the smallest dissociation energy barrier for H2 molecules is found to be 0.50 eV, which is smaller than the dissociation energy barrier on a clean Be(0001) surface. The critical dependence of the dissociation energy barriers for H2 molecules on their horizontal distances from the preadsorbed hydrogen atom is revealed. Our studies well describe the adsorption behaviors of hydrogen on the Be(0001) surface.

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preprint2011arXiv

Dissociation of O2 molecules on strained Pb(111) surfaces

By performing first-principles molecular dynamics calculations, we systematically simulate the adsorption behavior of oxygen molecules on the clean and strained Pb(111) surfaces. The obtained molecular adsorption precursor state, and the activated dissociation process for oxygen molecules on the clean Pb surface are in good agreements with our previous static calculations, and perfectly explains previous experimental observations [Proc. Natl. Acad. Sci. U.S.A. 104, 9204 (2007)]. In addition, we also study the influences of surface strain on the dissociation behaviors of O2 molecules. It is found that on the compressed Pb(111) surfaces with a strain value of larger than 0.02, O2 molecules will not dissociate at all. And on the stretched Pb(111) surfaces, O2 molecules become easier to approach, and the adsorption energy of the dissociated oxygen atoms is larger than that on the clean Pb surface.

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preprint2011arXiv

Influences of Al doping on the electronic structure of Mg(0001) and dissociation property of H2

By using the density functional theory method, we systematically study the influences of the doping of an Al atom on the electronic structures of the Mg(0001) surface and dissociation behaviors of H2 molecules. We find that for the Al-doped surfaces, the surface relaxation around the doping layer changes from expansion of a clean Mg(0001) surface to contraction, due to the redistribution of electrons. After doping, the work function is enlarged, and the electronic states around the Fermi energy have a major distribution around the doping layer. For the dissociation of H2 molecules, we find that the energy barrier is enlarged for the doped surfaces. Especially, when the Al atom is doped at the first layer, the energy barrier is enlarged by 0.30 eV. For different doping lengths, however, the dissociation energy barrier decreases slowly to the value on a clean Mg(0001) surface when the doping layer is far away from the top surface. Our results well describe the electronic changes after Al-doping for the Mg(0001) surface, and reveal some possible mechanisms for improving the resistance to corrosion of the Mg(0001) surface by doping of Al atoms.

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preprint2011arXiv

Quantum oscillations in adsorption energetics of atomic oxygen on Pb(111) ultrathin films: A density-functional theory study

Using first-principles calculations, we have systematically studied the quantum size effects of ultrathin Pb(111) films on the adsorption energies and diffusion energy barriers of oxygen atoms. For the on-surface adsorption of oxygen atoms at different coverages, all the adsorption energies are found to show bilayer oscillation behaviors. It is also found that the work function of Pb(111) films still keeps the bilayer-oscillation behavior after the adsorption of oxygen atoms, with the values being enlarged by 2.10 to 2.62 eV. For the diffusion and penetration of the adsorbed oxygen atoms, it is found that the most energetically favored paths are the same on different Pb(111) films. And because of the modulation of quantum size effects, the corresponding energy barriers are all oscillating with a bilayer period on different Pb(111) films. Our studies indicate that the quantum size effect in ultrathin metal films can modulate a lot of processes during surface oxidation.

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preprint2011arXiv

Rotation of hydrogen molecules during the dissociative adsorption on the Mg(0001) surface: A first-principles study

Using first-principles calculations, we systematically study the potential energy surfaces and dissociation processes of the hydrogen molecule on the Mg(0001) surface. It is found that during the dissociative adsorption process with the minimum energy barrier, the hydrogen molecule firstly orients perpendicular, and then rotates to be parallel to the surface. It is also found that the orientation of the hydrogen molecule at the transition state is neither perpendicular nor parallel to the surface. Most importantly, we find that the rotation causes a reduction of the calculated dissociation energy barrier for the hydrogen molecule. The underlying electronic reasons for the rotation of the hydrogen molecule is also discussed in our paper.

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preprint2011arXiv

s-d Electronic interactions induced H2 dissociation on the γ-U(100) surface and influences of niobium doping

The dissociation of hydrogen molecules on the γ-U(100) surface is systematically studied with the density functional theory method. Through potential energy surface calculations, we find that hydrogen molecules can dissociate without any barriers on the clean γ-U(100) surface. After careful electronic analysis, it is found that charge transfer between the hydrogen s and uranium d electronic states causes the dissociation, which is quite different from the dissociation of hydrogen molecules on other actinide metal surfaces. Considering that doping of 3d transition metal atoms can stabilize the αphase of U, we also study the influences of Nb-doping on the hydrogen dissociation process. We find that the 3d electronic states of Nb also take part in the hybridization with hydrogen s electronic states, which leads to the result that hydrogen molecules also dissociate without any energy barriers on the doped U surface. In addition, the free electronic energy lowers down more quickly for a hydrogen molecule approaching the doped U surface.

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preprint2011arXiv

Structural and electronic properties of ScnOm (n=1~3, m=1~2n) clusters: Theoretical study using screened hybrid density functional theory

The structural and electronic properties of small scandium oxide clusters ScnOm (n = 1 - 3, m = 1 - 2n) are systematically studied within the screened hybrid density functional theory. It is found that the ground states of these scandium oxide clusters can be obtained by the sequential oxidation of small "core" scandium clusters. The fragmentation analysis demonstrates that the ScO, Sc2O2, Sc2O3, Sc3O3, and Sc3O4 clusters are especially stable. Strong hybridizations between O-2p and Sc-3d orbitals are found to be the most significant character around the Fermi level. In comparison with standard density functional theory calculations, we find that the screened hybrid density functional theory can correct the wrong symmetries and yield more precise description for the localized 3d electronic states of scandium.

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preprint2011arXiv

Structures and magnetic properties of ZnO nanoislands

Using first-principles calculations, we systematically study the atomic structures and electronic properties for two dimensional triangular ZnO nanoislands that are graphite-like with monolayer and bilayer thickness. We find that the monolayer ZnO nanoisland with O terminated zigzag edges is magnetic at its ground state, with the magnetism coming from the O edge states. The other monolayer and bilayer ZnO nanoislands with different edge structures are all nonmagnetic at their ground states. It is further revealed that for different ZnO nanoislands, their magnetic properties are quite dependent on their sizes, with larger nanoislands having larger magnetic moments.

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preprint2011arXiv

Work Function of Single-wall Silicon Carbide Nanotube

Using first-principles calculations, we study the work function of single wall silicon carbide nanotube (SiCNT). The work function is found to be highly dependent on the tube chirality and diameter. It increases with decreasing the tube diameter. The work function of zigzag SiCNT is always larger than that of armchair SiCNT. We reveal that the difference between the work function of zigzag and armchair SiCNT comes from their different intrinsic electronic structures, for which the singly degenerate energy band above the Fermi level of zigzag SiCNT is specifically responsible. Our finding offers potential usages of SiCNT in field-emission devices.

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preprint2010arXiv

Quantum size effect on the dissociation of O2 molecules on ultrathin Pb(111) films

Using first-principles calculations, we systematically study the dissociation of O$_2$ molecules on different ultrathin Pb(111) films. Based on our previous work revealing the molecular adsorption precursor states for O$_2$, we further explore that why there are two nearly degenerate adsorption states on Pb(111) ultrathin films, but no precursor adsorption states exist at all on the Mg(0001) and Al(111) surfaces. And the reason is concluded to be the different surface electronic structures. For the O$_2$ dissociation, we consider both the reaction channels from gas-like and molecularly adsorbed O$_2$ molecules. We find that the energy barrier for O$_2$ dissociation from the molecular adsorption precursor states is always smaller than from O$_2$ gases. The most energetically favorable dissociation process is found to be the same on different Pb(111) films, and the energy barriers are found to be modulated by the quantum size effects of Pb(111) films.

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preprint2009arXiv

Activated molecular adsorption of CO on the Be (0001) surface: A density-functional theory study

Using first-principles calculations, we systematically study the adsorption behaviors of molecular CO on the Be (0001) surface. By calculating the potential energy surfaces, we find that CO molecularly adsorbs on the Be surface with small energy barriers. The most stable adsorption state is found to be the one at the surface fcc hollow site, and the one at the surface top site is the adsorption state that has the smallest energy barrier. Based on electronic structure analysis, we further reveal that during the molecular adsorption, the $5σ$ bonding and $2π$ antibonding orbitals of CO hybridize with $s$ and $p_z$ electronic states of Be, causing electrons to transfer from CO to Be.

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preprint2008arXiv

Adsorption and dissociation of O$_{2}$ at Be(0001): First-principles prediction of an energy barrier on the adiabatic potential energy surface

The adsorption and dissociation of O$_{2}$ molecules at the Be(0001) surface is studied by using density-functional theory within the generalized gradient approximation and a supercell approach. The physi- and chemisorbed molecular precursor states are identified to be along the parallel and vertical channels, respectively. It is shown that the HH-Z (see the text for definition) channel is the most stable channel for the molecular chemisorption of O$_{2}$. The electronic and magnetic properties of this most stable chemisorbed molecular state are studied, which shows that the electrons transfer forth and back between the spin-resolved antibonding $π^{\ast}$ molecular orbitals and the surface Be $sp$ states. A distinct covalent weight in the molecule-metal bond is also shown. The dissociation of O$_{2}$ is determined by calculating the adiabatic potential energy surfaces, wherein the T-Y channel is found to be the most stable and favorable for the dissociative adsorption of O$_{2}$. Remarkably, we predict that unlike the other simple $sp$ metal surfaces such as Al(111) and Mg(0001), the \textit{adiabatic} dissociation process of O$_{2}$ at Be(0001) is an activated type with a sizeable energy barrier.

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