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Nan Sheng

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

ResearcherUnclaimed source record
cond-mat.softcond-mat.mes-hallcond-mat.mtrl-scicond-mat.str-elquant-phArtificial IntelligenceBiological PhysicsLogic in Computer Sciencephysics.chem-phphysics.comp-ph

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Published work

9 published item(s)

preprint2026arXiv

Agentic Discovery of Exchange-Correlation Density Functionals

The development of accurate exchange-correlation (XC) functionals remains a longstanding challenge in density functional theory (DFT). The vast majority of XC functionals have been hand designed by human researchers combining physical insight, exact constraints, and empirical fitting. Recent advances in large language models enable a systematic, automated alternative to this human-driven design loop. This report presents an agentic search system in which an LLM proposes structured functional-form changes guided by evolutionary history. The system attempts to improve functional performance through an iterative plan-execute-summarize loop, where improvements are measurable by optimizing functional parameters against a standard thermochemistry dataset, then evaluating performance on a held-out subset. The strongest discovered functional, SAFS26-a (Seed Agentic Functional Search 2026), improves upon the gold-standard ωB97M-V baseline by ~9%. These results also surface a cautionary lesson for AI-assisted science: models powerful enough to discover genuine improvements are equally capable of exploiting unphysical shortcuts to game the benchmark; domain expertise translated into explicitly enforced constraints remains essential to keeping results scientifically grounded.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Green's function formulation of quantum defect embedding theory

We present a Green's function formulation of the quantum defect embedding theory (QDET) where a double counting scheme is rigorously derived within the $G_0 W_0$ approximation. We then show the robustness of our methodology by applying the theory with the newly derived scheme to several defects in diamond. Additionally, we discuss a strategy to obtain converged results as a function of the size and composition of the active space. Our results show that QDET is a promising approach to investigate strongly correlated states of defects in solids.

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preprint2022arXiv

Partial Residuated Implications Derived from Partial Triangular Norms and Partial Residuated Lattices

In this paper, we reveal some relations between fuzzy logic and quantum logic, and mainly study the partial residuated implications (PRIs) derived from partial triangular norms (partial t-norms) and partial residuated lattices (PRLs), and expand some results in the article "material implication in lattice effect algebra". Firstly, according to the concept of partial triangular norms given by Borzooei, we introduce the connection between lattice effect algebra and partial t-norms, and prove that partial operations in any commutative quasiresiduated lattice are partial t-norms. Secondly, we give the general form of partial residuated implications and the concept of partial fuzzy implications (PFIs), and the condition that partial residuated implication is a fuzzy implication is given. We also prove that each partial residuated implication is a partial fuzzy implication. Thirdly, we propose the partial residuated lattice and study their basic properties, to discuss the corresponding relationship between PRLs and lattice effect algebras (LEAs), to further reveal the relationship between LEAs and residuated partial algebras. In addition, like the definition of partial t-norms, we also propose the concepts of partial triangular conorms (partial t-conorms) and corresponding partial co-residuated lattices (PcRLs). Finally, based on partial residuated lattices, we give the definition of well partial residuated lattices (wPRLs), study the filter of well partial residuated lattices, and then construct quotient structure of partial residuated lattices.

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preprint2022arXiv

Quantum Embedding Theories to Simulate Condensed Systems on Quantum Computers

Quantum computers hold promise to improve the efficiency of quantum simulations of materials and to enable the investigation of systems and properties more complex than tractable at present on classical architectures. Here, we discuss computational frameworks to carry out electronic structure calculations of solids on noisy intermediate scale quantum computers using embedding theories, and we give examples for a specific class of materials, i.e., spin defects in solids. These are promising systems to build future quantum technologies, e.g., computers, sensors and devices for quantum communications. Although quantum simulations on quantum architectures are in their infancy, promising results for realistic systems appear to be within reach.

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preprint2016arXiv

Asymmetric Nanoparticle May Go Active at Room Temperature

Using molecular dynamics simulations, we show that an asymmetrically shaped nanoparticle in dilute solution possesses a spontaneously curved trajectory within finite time interval, instead of the generally expected random walk. This unexpected dynamic behavior has a similarity to that of active matters, such as swimming bacteria, cells or even fishes, but is of a different physical origin. The key to the curved trajectory lies in the non-zero resultant force originated from the imbalance of the collision forces acted by surrounding solvent molecules on the shaped nanoparticle during its orientation regulation. Theoretical formulae based on the microscopic observation have been derived to describe this non-zero force and the resulted motion of the nanoparticle.

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preprint2016arXiv

Spontaneous Directional Motion of Shaped Nanoparticle

In nanoscale space and pico- to nanoseconds enormous physical, chemical and biological processes take place, while the motions of involved particles/molecules under thermal fluctuations are usually analyzed using the conventional theory of diffusive Brownian motion based on both sufficiently long time averaging and assumptions of spherical particle shapes. Here, using molecular dynamics simulations, we show that asymmetrically shaped nanoparticles in dilute solutions possess spontaneous directional motion of the center of mass within a finite time interval. The driving force for this unexpected directional motion lies in the imbalance of the interactions experienced by their constituent atoms during the orientation regulation at timescales before the onset of diffusive Brownian motion. Theoretical formulae have been derived to describe the mean displacement and the variance of this directional motion. Our study potentially takes an important step towards establishing a complete theoretical framework for describing the motions of variously-shaped particles in solutions over all timescales from ballistic to diffusive regime.

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preprint2013arXiv

Asymmetrical free diffusion with orientation-dependence of molecules in finite timescales

Using molecular dynamics simulations, we show that free diffusion of a nanoscale particle (molecule) with asymmetric structure critically depends on the orientation in a finite timescale of picoseconds to nanoseconds. In a timescale of ~100 ps, there are ~10% more possibilities for the particle moving along the initial orientation than moving opposite to the orientation; and the diffusion distances of the particle reach ~1 nm. We find that the key to this observation is the orientation-dependence of the damping force to the moving of the nanoscale particle and a finite time is required to regulate the particle orientation. This finding extends the work of Einstein to nano-world beyond random Brownian motion, thus will have a critical role in the understanding of the nanoscale world.

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preprint2013arXiv

Inherent fluctuation-mediated equivalent force drives directional motions of nanoscale asymmetric particles -- Surf-riding of asymmetric molecules in thermal fluctuations

Using a simple theoretical model of a nanoscale asymmetric particle/molecule with asymmetric structure or/and asymmetric charge distribution, here using a charge dipole as an example, we show that there is unidirectional transportation mediated by non-white fluctuations if the asymmetric orientation of the particle/molecule is constrained. This indicates the existence of an inherent equivalent force, which drives the particle/molecule itself along the orientation of the asymmetric particle in the environment of fluctuations. In practical systems, equivalent force also exist in the asymmetric molecules, such as water and ethanol, at the ambient condition since thermal fluctuations are not white anymore at nanoscale [Wan, R., J. Hu, and H. Fang, Sci. China Phys. Mech. Astron. 2012, 55, 751]. Molecular dynamic simulations show that there is unidirectional transportation of an ultrathin water layer on solid surface at room temperature when the orientations of water molecules have a preference. The finding will play an essential role in the understanding of the world from a molecular view and the developing of novel technology for various nanoscale and bulk applications, such as chemical separation, water treatment, sensing and drug delivery.

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preprint2013arXiv

Water Transport through Carbon Nanotubes with the Radial Breathing Mode

Molecular dynamics simulations are performed to investigate the water permeation across the single-walled carbon nanotube (SWCNT) with the radial breathing mode (RBM) vibration. It is found that the RBM can play a significant role in breaking hydrogen bonds of the water chain, accordingly increasing the net flux dramatically, and reducing drastically the average number of water molecules inside the tube with the frequency ranging from 5000 to 11000 GHz, while far away from this frequency region the transport properties of water molecules are almost unaffected by the RBM. This phenomenon can be understood as the resonant response of the water molecule chain to the RBM. Our findings are expected to be helpful for the design of high-flux nanochannels and the understanding of biological activities especially the water channelling.

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