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Published work

26 published item(s)

preprint2026arXiv

Causal-SAM-LLM: Large Language Models as Causal Reasoners for Robust Medical Segmentation

The clinical utility of deep learning models for medical image segmentation is severely constrained by their inability to generalize to unseen domains. This failure is often rooted in the models learning spurious correlations between anatomical content and domain-specific imaging styles. To overcome this fundamental challenge, we introduce Causal-SAM-LLM, a novel framework that elevates Large Language Models (LLMs) to the role of causal reasoners. Our framework, built upon a frozen Segment Anything Model (SAM) encoder, incorporates two synergistic innovations. First, Linguistic Adversarial Disentanglement (LAD) employs a Vision-Language Model to generate rich, textual descriptions of confounding image styles. By training the segmentation model's features to be contrastively dissimilar to these style descriptions, it learns a representation robustly purged of non-causal information. Second, Test-Time Causal Intervention (TCI) provides an interactive mechanism where an LLM interprets a clinician's natural language command to modulate the segmentation decoder's features in real-time, enabling targeted error correction. We conduct an extensive empirical evaluation on a composite benchmark from four public datasets (BTCV, CHAOS, AMOS, BraTS), assessing generalization under cross-scanner, cross-modality, and cross-anatomy settings. Causal-SAM-LLM establishes a new state of the art in out-of-distribution (OOD) robustness, improving the average Dice score by up to 6.2 points and reducing the Hausdorff Distance by 15.8 mm over the strongest baseline, all while using less than 9% of the full model's trainable parameters. Our work charts a new course for building robust, efficient, and interactively controllable medical AI systems.

preprint2026arXiv

FairGE: Fairness-Aware Graph Encoding in Incomplete Social Networks

Graph Transformers (GTs) are increasingly applied to social network analysis, yet their deployment is often constrained by fairness concerns. This issue is particularly critical in incomplete social networks, where sensitive attributes are frequently missing due to privacy and ethical restrictions. Existing solutions commonly generate these incomplete attributes, which may introduce additional biases and further compromise user privacy. To address this challenge, FairGE (Fair Graph Encoding) is introduced as a fairness-aware framework for GTs in incomplete social networks. Instead of generating sensitive attributes, FairGE encodes fairness directly through spectral graph theory. By leveraging the principal eigenvector to represent structural information and padding incomplete sensitive attributes with zeros to maintain independence, FairGE ensures fairness without data reconstruction. Theoretical analysis demonstrates that the method suppresses the influence of non-principal spectral components, thereby enhancing fairness. Extensive experiments on seven real-world social network datasets confirm that FairGE achieves at least a 16% improvement in both statistical parity and equality of opportunity compared with state-of-the-art baselines. The source code is shown in https://github.com/LuoRenqiang/FairGE.

preprint2026arXiv

MoPO: Incorporating Motion Prior for Occluded Human Mesh Recovery

Although recent studies have made remarkable progress in human mesh recovery, they still exhibit limited robustness to occlusions and often produce inaccurate poses and severe motion jitter due to the insufficient spatial features for occluded body parts. Inspired by the rapid advancements in human motion prediction, we discover that compared to occluded image features, pose sequence inherently contains reliable motion prior for estimating occluded body parts. In this paper, we incorporate Motion Prior for Occluded human mesh recovery, called MoPO. Our MoPO mainly consists of two components: 1) The motion de-occlusion module, where we propose a spatial-temporal occlusion detector to detect joint visibility, and then we propose a lightweight motion predictor to complete the occluded body parts by predicting the most plausible joint positions based on history poses. 2) The motion-aware fusion and refinement module, which fuses the completed joint sequence with image features to estimate human shape and initial human pose. Moreover, the completed joint sequence is further used to refine the final human pose through inverse kinematics, which provides the occlusion-free motion prior for regressing human poses. Extensive experiments demonstrate that MoPO achieves state-of-the-art performance on both occlusion-specific and standard benchmarks, significantly enhancing the accuracy and temporal consistency of occluded human mesh recovery. Our code and demo can be found in the supplementary material.

preprint2024arXiv

Some Grönwall inequalities for a class of discretizations of time fractional equations on nonuniform meshes

We consider the completely positive discretizations of fractional ordinary differential equations (FODEs) on nonuniform meshes. Making use of the resolvents for nonuniform meshes, we first establish comparison principles for the discretizations. Then we prove some discrete Grönwall inequalities using the comparison principles and careful analysis of the solutions to the time continuous FODEs. Our results do not have any restrictions on the step size ratio. The Grönwall inequalities for dissipative equations can be used to obtain the uniform-in-time error control and decay estimates of the numerical solutions. The Grönwall inequalities are then applied to subdiffusion problems and the time fractional Allen-Cahn equations for illustration.

preprint2022arXiv

CenGCN: Centralized Convolutional Networks with Vertex Imbalance for Scale-Free Graphs

Graph Convolutional Networks (GCNs) have achieved impressive performance in a wide variety of areas, attracting considerable attention. The core step of GCNs is the information-passing framework that considers all information from neighbors to the central vertex to be equally important. Such equal importance, however, is inadequate for scale-free networks, where hub vertices propagate more dominant information due to vertex imbalance. In this paper, we propose a novel centrality-based framework named CenGCN to address the inequality of information. This framework first quantifies the similarity between hub vertices and their neighbors by label propagation with hub vertices. Based on this similarity and centrality indices, the framework transforms the graph by increasing or decreasing the weights of edges connecting hub vertices and adding self-connections to vertices. In each non-output layer of the GCN, this framework uses a hub attention mechanism to assign new weights to connected non-hub vertices based on their common information with hub vertices. We present two variants CenGCN\_D and CenGCN\_E, based on degree centrality and eigenvector centrality, respectively. We also conduct comprehensive experiments, including vertex classification, link prediction, vertex clustering, and network visualization. The results demonstrate that the two variants significantly outperform state-of-the-art baselines.

preprint2022arXiv

Detecting Outlier Patterns with Query-based Artificially Generated Searching Conditions

In the age of social computing, finding interesting network patterns or motifs is significant and critical for various areas such as decision intelligence, intrusion detection, medical diagnosis, social network analysis, fake news identification, national security, etc. However, sub-graph matching remains a computationally challenging problem, let alone identifying special motifs among them. This is especially the case in large heterogeneous real-world networks. In this work, we propose an efficient solution for discovering and ranking human behavior patterns based on network motifs by exploring a user's query in an intelligent way. Our method takes advantage of the semantics provided by a user's query, which in turn provides the mathematical constraint that is crucial for faster detection. We propose an approach to generate query conditions based on the user's query. In particular, we use meta paths between nodes to define target patterns as well as their similarities, leading to efficient motif discovery and ranking at the same time. The proposed method is examined on a real-world academic network, using different similarity measures between the nodes. The experiment result demonstrates that our method can identify interesting motifs, and is robust to the choice of similarity measures.

preprint2022arXiv

Energy plus maximum bound preserving Runge-Kutta methods for the Allen-Cahn equation

It is difficult to design high order numerical schemes which could preserve both the maximum bound property (MBP) and energy dissipation law for certain phase field equations. Strong stability preserving (SSP) Runge-Kutta methods have been developed for numerical solution of hyperbolic partial differential equations in the past few decades, where strong stability means the non-increasing of the maximum bound of the underlying solutions. However, existing framework of SSP RK methods can not handle nonlinear stabilities like energy dissipation law. The aim of this work is to extend this SSP theory to deal with the nonlinear phase field equation of the Allen-Cahn type which typically satisfies both maximum bound preserving (MBP) and energy dissipation law. More precisely, for Runge-Kutta time discretizations, we first derive a general necessary and sufficient condition under which MBP is satisfied; and we further provide a necessary condition under which the MBP scheme satisfies energy dissipation.

preprint2022arXiv

Heterogeneous Graph Learning for Explainable Recommendation over Academic Networks

With the explosive growth of new graduates with research degrees every year, unprecedented challenges arise for early-career researchers to find a job at a suitable institution. This study aims to understand the behavior of academic job transition and hence recommend suitable institutions for PhD graduates. Specifically, we design a deep learning model to predict the career move of early-career researchers and provide suggestions. The design is built on top of scholarly/academic networks, which contains abundant information about scientific collaboration among scholars and institutions. We construct a heterogeneous scholarly network to facilitate the exploring of the behavior of career moves and the recommendation of institutions for scholars. We devise an unsupervised learning model called HAI (Heterogeneous graph Attention InfoMax) which aggregates attention mechanism and mutual information for institution recommendation. Moreover, we propose scholar attention and meta-path attention to discover the hidden relationships between several meta-paths. With these mechanisms, HAI provides ordered recommendations with explainability. We evaluate HAI upon a real-world dataset against baseline methods. Experimental results verify the effectiveness and efficiency of our approach.

preprint2022arXiv

The Nonequilibrium Mechanism of Noise Enhancer synergizing with Activator in HIV Latency Reactivation

Noise-modulating chemicals can synergize with transcriptional activators in reactivating latent HIV to eliminate latent HIV reservoirs. To understand the underlying biomolecular mechanism, we investigate a previous two-gene-state model and identify two necessary conditions for the synergy: an assumption of inhibition effect of transcription activators on noise enhancers; and frequent transitions to the gene non-transcription-permissive state. We then develop a loop-four-gene-state model with Tat transcription/translation and find that drug synergy is mainly determined by the magnitude and direction of energy input into the genetic regulatory kinetics of the HIV promoter. The inhibition effect of transcription activators is actually a phenomenon of energy dissipation in the nonequilibrium gene transition system. Overall, the loop-four-state model demonstrates that energy dissipation plays a crucial role in HIV latency reactivation, which might be useful for improving drug effects and identifying other synergies on lentivirus latency reactivation.

preprint2021arXiv

A New Dataset, Poisson GAN and AquaNet for Underwater Object Grabbing

To boost the object grabbing capability of underwater robots for open-sea farming, we propose a new dataset (UDD) consisting of three categories (seacucumber, seaurchin, and scallop) with 2,227 images. To the best of our knowledge, it is the first 4K HD dataset collected in a real open-sea farm. We also propose a novel Poisson-blending Generative Adversarial Network (Poisson GAN) and an efficient object detection network (AquaNet) to address two common issues within related datasets: the class-imbalance problem and the problem of mass small object, respectively. Specifically, Poisson GAN combines Poisson blending into its generator and employs a new loss called Dual Restriction loss (DR loss), which supervises both implicit space features and image-level features during training to generate more realistic images. By utilizing Poisson GAN, objects of minority class like seacucumber or scallop could be added into an image naturally and annotated automatically, which could increase the loss of minority classes during training detectors to eliminate the class-imbalance problem; AquaNet is a high-efficiency detector to address the problem of detecting mass small objects from cloudy underwater pictures. Within it, we design two efficient components: a depth-wise-convolution-based Multi-scale Contextual Features Fusion (MFF) block and a Multi-scale Blursampling (MBP) module to reduce the parameters of the network to 1.3 million. Both two components could provide multi-scale features of small objects under a short backbone configuration without any loss of accuracy. In addition, we construct a large-scale augmented dataset (AUDD) and a pre-training dataset via Poisson GAN from UDD. Extensive experiments show the effectiveness of the proposed Poisson GAN, AquaNet, UDD, AUDD, and pre-training dataset.

preprint2021arXiv

A new discrete energy technique for multi-step backward difference formulas

The backward differentiation formula (BDF) is a useful family of implicit methods for the numerical integration of stiff differential equations. It is well noticed that the stability and convergence of the $A$-stable BDF1 and BDF2 schemes for parabolic equations can be directly established by using the standard discrete energy analysis. However, such classical analysis technique seems not directly applicable to the BDF-$\mathbf{k}$ schemes for $3\leq \mathbf{k}\leq 5$. To overcome the difficulty, a powerful analysis tool based on the Nevanlinna-Odeh multiplier technique [Numer. Funct. Anal. Optim., 3:377-423, 1981] was developed by Lubich et al. [IMA J. Numer. Anal., 33:1365-1385, 2013]. In this work, by using the so-called discrete orthogonal convolution kernels technique, we will recover the classical energy analysis so that the stability and convergence of the BDF-$\mathbf{k}$ schemes for $3\leq \mathbf{k}\leq 5$ can be established. One of the theoretical advantages of our analysis technique is that less spacial regularity requirement is needed on the initial data.

preprint2021arXiv

Field-effect at electrical contacts to two-dimensional materials

The inferior electrical contact to two-dimensional (2D) materials is a critical challenge for their application in post-silicon very large-scale integrated circuits. Electrical contacts were generally related to their resistive effect, quantified as contact resistance. With a systematic investigation, this work demonstrates a capacitive metal-insulator-semiconductor (MIS) field-effect at the electrical contacts to 2D materials: the field-effect depletes or accumulates charge carriers, redistributes the voltage potential, and give rise to abnormal current saturation and nonlinearity. On the one hand, the current saturation hinders the devices' driving ability, which can be eliminated with carefully engineered contact configurations. On the other hand, by introducing the nonlinearity to monolithic analog artificial neural network circuits, the circuits' perception ability can be significantly enhanced, as evidenced using a COVID-19 critical illness prediction model. This work provides a comprehension of the field-effect at the electrical contacts to 2D materials, which is fundamental to the design, simulation, and fabrication of electronics based on 2D material.

preprint2020arXiv

An Augmented Regression Model for Tensors with Missing Values

Heterogeneous but complementary sources of data provide an unprecedented opportunity for developing accurate statistical models of systems. Although the existing methods have shown promising results, they are mostly applicable to situations where the system output is measured in its complete form. In reality, however, it may not be feasible to obtain the complete output measurement of a system, which results in observations that contain missing values. This paper introduces a general framework that integrates tensor regression with tensor completion and proposes an efficient optimization framework that alternates between two steps for parameter estimation. Through multiple simulations and a case study, we evaluate the performance of the proposed method. The results indicate the superiority of the proposed method in comparison to a benchmark.

preprint2020arXiv

An energy stable and maximum bound preserving scheme with variable time steps for time fractional Allen-Cahn equation

In this work, we propose a Crank-Nicolson-type scheme with variable steps for the time fractional Allen-Cahn equation. The proposed scheme is shown to be unconditionally stable (in a variational energy sense), and is maximum bound preserving. Interestingly, the discrete energy stability result obtained in this paper can recover the classical energy dissipation law when the fractional order $α\rightarrow 1.$ That is, our scheme can asymptotically preserve the energy dissipation law in the $α\rightarrow 1$ limit. This seems to be the first work on variable time-stepping scheme that can preserve both the energy stability and the maximum bound principle. Our Crank-Nicolson scheme is build upon a reformulated problem associated with the Riemann-Liouville derivative. As a by product, we build up a reversible transformation between the L1-type formula of the Riemann-Liouville derivative and a new L1-type formula of the Caputo derivative, with the help of a class of discrete orthogonal convolution kernels. This is the first time such a \textit{discrete} transformation is established between two discrete fractional derivatives. We finally present several numerical examples with an adaptive time-stepping strategy to show the effectiveness of the proposed scheme.

preprint2020arXiv

Analysis of the second order BDF scheme with variable steps for the molecular beam epitaxial model without slope selection

In this work, we are concerned with the stability and convergence analysis of the second order BDF (BDF2) scheme with variable steps for the molecular beam epitaxial model without slope selection. We first show that the variable-step BDF2 scheme is convex and uniquely solvable under a weak time-step constraint. Then we show that it preserves an energy dissipation law if the adjacent time-step ratios $r_k:=τ_k/τ_{k-1}<3.561.$ Moreover, with a novel discrete orthogonal convolution kernels argument and some new discrete convolutional inequalities, the $L^2$ norm stability and rigorous error estimates are established, under the same step-ratios constraint that ensuring the energy stability., i.e., $0<r_k<3.561.$ This is known to be the best result in literature. We finally adopt an adaptive time-stepping strategy to accelerate the computations of the steady state solution and confirm our theoretical findings by numerical examples.

preprint2020arXiv

Efficient and High-quality Sparse Graph Coloring on the GPU

Graph coloring has been broadly used to discover concurrency in parallel computing. To speedup graph coloring for large-scale datasets, parallel algorithms have been proposed to leverage modern GPUs. Existing GPU implementations either have limited performance or yield unsatisfactory coloring quality (too many colors assigned). We present a work-efficient parallel graph coloring implementation on GPUs with good coloring quality. Our approach employs the speculative greedy scheme which inherently yields better quality than the method of finding maximal independent set. In order to achieve high performance on GPUs, we refine the algorithm to leverage efficient operators and alleviate conflicts. We also incorporate common optimization techniques to further improve performance. Our method is evaluated with both synthetic and real-world sparse graphs on the NVIDIA GPU. Experimental results show that our proposed implementation achieves averaged 4.1x (up to 8.9x) speedup over the serial implementation. It also outperforms the existing GPU implementation from the NVIDIA CUSPARSE library (2.2x average speedup), while yielding much better coloring quality than CUSPARSE.

preprint2020arXiv

How to Define Dissipation-Preserving Energy for Time-Fractional Phase-Field Equations

There exists a well defined energy for classical phase-field equations under which the dissipation law is satisfied, i.e., the energy is non-increasing with respect to time. However, it is not clear how to extend the energy definition to time-fractional phase-field equations so that the corresponding dissipation law is still satisfied. In this work, we will try to settle this problem for phase-field equations with Caputo time-fractional derivative, by defining a nonlocal energy as an averaging of the classical energy with a time-dependent weight function. As the governing equation exhibits both nonlocal and nonlinear behavior, the dissipation analysis is challenging. To deal with this, we propose a new theorem on judging the positive definiteness of a symmetric function, that is derived from a special Cholesky decomposition. Then, the nonlocal energy is proved to be dissipative under a simple restriction of the weight function. Within the same framework, the time fractional derivative of classical energy for time-fractional phase-field models can be proved to be always nonpositive.

preprint2020arXiv

On energy stable, maximum-principle preserving, second order BDF scheme with variable steps for the Allen-Cahn equation

In this work, we investigate the two-step backward differentiation formula (BDF2) with nonuniform grids for the Allen-Cahn equation. We show that the nonuniform BDF2 scheme is energy stable under the time-step ratio restriction $r_k:=τ_k/τ_{k-1}<(3+\sqrt{17})/2\approx3.561.$ Moreover, by developing a novel kernel recombination and complementary technique, we show, for the first time, the discrete maximum principle of BDF2 scheme under the time-step ratio restriction $r_k<1+\sqrt{2}\approx 2.414$ and a practical time step constraint. The second-order rate of convergence in the maximum norm is also presented. Numerical experiments are provided to support the theoretical findings.

preprint2020arXiv

Optimizing Streaming Parallelism on Heterogeneous Many-Core Architectures: A Machine Learning Based Approach

This article presents an automatic approach to quickly derive a good solution for hardware resource partition and task granularity for task-based parallel applications on heterogeneous many-core architectures. Our approach employs a performance model to estimate the resulting performance of the target application under a given resource partition and task granularity configuration. The model is used as a utility to quickly search for a good configuration at runtime. Instead of hand-crafting an analytical model that requires expert insights into low-level hardware details, we employ machine learning techniques to automatically learn it. We achieve this by first learning a predictive model offline using training programs. The learnt model can then be used to predict the performance of any unseen program at runtime. We apply our approach to 39 representative parallel applications and evaluate it on two representative heterogeneous many-core platforms: a CPU-XeonPhi platform and a CPU-GPU platform. Compared to the single-stream version, our approach achieves, on average, a 1.6x and 1.1x speedup on the XeonPhi and the GPU platform, respectively. These results translate to over 93% of the performance delivered by a theoretically perfect predictor.

preprint2020arXiv

Parallel Programming Models for Heterogeneous Many-Cores : A Survey

Heterogeneous many-cores are now an integral part of modern computing systems ranging from embedding systems to supercomputers. While heterogeneous many-core design offers the potential for energy-efficient high-performance, such potential can only be unlocked if the application programs are suitably parallel and can be made to match the underlying heterogeneous platform. In this article, we provide a comprehensive survey for parallel programming models for heterogeneous many-core architectures and review the compiling techniques of improving programmability and portability. We examine various software optimization techniques for minimizing the communicating overhead between heterogeneous computing devices. We provide a road map for a wide variety of different research areas. We conclude with a discussion on open issues in the area and potential research directions. This article provides both an accessible introduction to the fast-moving area of heterogeneous programming and a detailed bibliography of its main achievements.

preprint2020arXiv

Revisit of Semi-Implicit Schemes for Phase-Field Equations

It is a very common practice to use semi-implicit schemes in various computations, which treat selected linear terms implicitly and the nonlinear terms explicitly. For phase-field equations, the principal elliptic operator is treated implicitly to reduce the associated stability constraints while the nonlinear terms are still treated explicitly to avoid the expensive process of solving nonlinear equations at each time step. However, very few recent numerical analysis is relevant to semi-implicit schemes, while &#34;stabilized&#34; schemes have become very popular. In this work, we will consider semi-implicit schemes for the Allen-Cahn equation with {\em general potential} function. It will be demonstrated that the maximum principle is valid and the energy stability also holds for the numerical solutions. This paper extends the result of Tang \& Yang (J. Comput. Math., 34(5):471--481, 2016) which studies the semi-implicit scheme for the Allen-Cahn equation with {\em polynomial potentials}.

preprint2020arXiv

Stability analysis for the Implicit-Explicit discretization of the Cahn-Hilliard equation

Implicit-Explicit methods have been widely used for the efficient numerical simulation of phase field problems such as the Cahn-Hilliard equation or thin film type equations. Due to the lack of maximum principle and stiffness caused by the effect of small dissipation coefficient, most existing theoretical analysis relies on adding additional stabilization terms, mollifying the nonlinearity or introducing auxiliary variables which implicitly either changes the structure of the problem or trades accuracy for stability in a subtle way. In this work we introduce a robust theoretical framework to analyze directly the stability of the standard implicit-explicit approach without stabilization or any other modification. We take the Cahn-Hilliard equation as a model case and prove energy stability under natural time step constraints which are optimal with respect to energy scaling. These settle several questions which have been open since the work of Chen and Shen \cite{CS98}.

preprint2020arXiv

Understanding the Advisor-advisee Relationship via Scholarly Data Analysis

Advisor-advisee relationship is important in academic networks due to its universality and necessity. Despite the increasing desire to analyze the career of newcomers, however, the outcomes of different collaboration patterns between advisors and advisees remain unknown. The purpose of this paper is to find out the correlation between advisors&#39; academic characteristics and advisees&#39; academic performance in Computer Science. Employing both quantitative and qualitative analysis, we find that with the increase of advisors&#39; academic age, advisees&#39; performance experiences an initial growth, follows a sustaining stage, and finally ends up with a declining trend. We also discover the phenomenon that accomplished advisors can bring up skilled advisees. We explore the conclusion from two aspects: (1) Advisees mentored by advisors with high academic level have better academic performance than the rest; (2) Advisors with high academic level can raise their advisees&#39; h-index ranking. This work provides new insights on promoting our understanding of the relationship between advisors&#39; academic characteristics and advisees&#39; performance, as well as on advisor choosing.

preprint2019arXiv

A second-order and nonuniform time-stepping maximum-principle preserving scheme for time-fractional Allen-Cahn equations

In this work, we present a second-order nonuniform time-stepping scheme for the time-fractional Allen-Cahn equation. We show that the proposed scheme preserves the discrete maximum principle, and by using the convolution structure of consistency error, we present sharp maximum-norm error estimates which reflect the temporal regularity. As our analysis is built on nonuniform time steps, we may resolve the intrinsic initial singularity by using the graded meshes. Moreover, we propose an adaptive time-stepping strategy for large time simulations. Numerical experiments are presented to show the effectiveness of the proposed scheme. This seems to be the first second-order maximum principle preserving scheme for the time-fractional Allen-Cahn equation.

preprint2016arXiv

Density-functional study of plutonium monoxide monohydride

The structural, electronic, mechanical, optical, thermodynamic properties of plutonium monoxide monohydride (PuOH) are studied by density-functional calculations within the framework of LDA/GGA and LDA/GGA+U.From the total energy calculation, the lowest-energy crystal structure of PuOH is predicted to have space group F-43m (No. 216). Within the LDA+U framework, the calculated lattice parameter of F-43m-PuOH is in good agreement with the experimental value and the corresponding ground state is predicted to be an antiferromagnetic charge-transfer insulator. Furthermore, we investigate the bonding character of PuOH by analyzing the electron structure and find that there are a stronger Pu-O bond and a weaker Pu-H bond.The mechanical properties including the elastic constants, elastic moduli and Debye&#39;s temperature, and the optical properties including the reflectivity and absorption coefficient are also calculated. We then compute the phonon spectrum which verified the dynamical stability of F-43m-PuOH. Some thermodynamic quantities such as the specific heat are evaluated. Finally we calculate the formation energy of PuOH, and the reaction energies for the oxidation of PuOH and PuOH-coated Pu, which are in reasonable agreement with the experimental values.

preprint2016arXiv

Energetics of point defects in aluminum via orbital-free density functional theory

The formation and migration energies for various point defects, including vacancies and self-interstitials in aluminum are reinvestigated systematically using the supercell approximation in the framework of orbital-free density functional theory. In particular, the finite-size effects and the accuracy of various kinetic energy density functionals are examined.The calculated results suggest that the errors due to the finite-size effect decrease exponentially upon enlarging the supercell. It is noteworthy that the formation energies of self-interstitials converge much slower than that of vacancy. With carefully chosen kinetic energy density functionals, the calculated results agree quite well with the available experimental data and those obtained by Kohn-Sham density functional theory which has exact kinetic term.