arXiv subjects

Mohan Chen

Publications and source records attributed to Mohan Chen.

At least 19 recordsLinked to original sources

arXiv2026

Loreley: Repository-Scale Program Evolution with Quality-Diversity Search

Sequential agent search accumulates changes from its current champion but discards alternative branches; independent proposals preserve breadth but restart from the root. Loreley instead retains complete repository states in a Quality-Diversity (QD) archive and samples them as parents or supplies them as context for later edits. Candidates are Git commits produced in isolated worktrees and judged by a project-supplied evaluator. We compare configured Loreley QD, sequential champion editing, and independent root proposals in a matched Zstandard experiment: seven paired blocks and 48 physical candidate jobs per policy and block (1,008 total), with root-only initialization and each policy's native concurrency. Validation selected a winner at each budget checkpoint; an agent-hidden holdout measured the fixed candidate. At 48 jobs, QD was 0.135% below Sequential Champion (95% BCa interval for the paired effect: -0.556% to +0.161%) and 0.320% above Independent Root (-0.082% to +0.686%). Neither contrast established a QD advantage; Sequential had the highest observed 48-job mean and median. Archive retention and later sampling did occur. Four of seven final QD winners had a non-incumbent state in their primary-parent ancestry under a retrospective one-incumbent rule applied only to the observed QD stream. Including inspiration edges raised the count to six, without showing that supplied context caused an edit. Three earlier capability campaigns produced generation-4, multi-file improvements in two Python libraries and a separate Zstandard revision. Loreley engaged the intended stepping-stone mechanism, but the controlled experiment did not show an endpoint benefit at 48 jobs.

cs.SE↗

arXiv2026

Iterative minimization in reduced density matrix functional theory for periodic systems

Reduced density matrix functional theory (RDMFT) offers a route beyond Kohn-Sham density functional theory for strongly correlated systems, yet practical calculations for periodic solids are still out of reach. We formulate RDMFT for extended systems in a basis-independent way and present a planewave implementation using iterative minimization for periodic solids, evaluating nonlocal exchange-correlation functionals through the existing adaptive compressed exchange machinery. Natural occupations are optimized under N-representability constraints with a spectral projected gradient (SPG) method or an first-order explicit-by-implicit (EBI) map, while natural orbitals are updated by Riemannian optimization on the complex Stiefel manifolds. Benchmarks on typical systems of \ce{H2}, silicon, and sodium with the Hartree-Fock functional show that SPG reproduces converged hybrid references, whereas EBI can stall when occupations approach $0$ or $1$. With the power and M\"uller functionals, SPG yields lower energies and more stable convergence than EBI. Applications to fractionally charged \ce{LiH}, dissociating \ce{H2} and \ce{N2} molecules, and equation of state of silicon show that the algorithm presented in this implementation is reliable and robust.

cond-mat.str-el↗

arXiv2026

Topology-Driven Anti-Entanglement Control for Soft Robots

In the field of precision manufacturing in complex constrained environments, the role of soft robots is increasingly prominent, and the realization of anti-winding control based on multi-intelligent body reinforcement learning has become a research hotspot. One of the core problems at present is to coordinate multiple robots to complete the unwinding operation in a highly constrained environment. The existing distributed training framework faces some observability challenges in high-density barrier and unstable environments, resulting in poor learning results. This paper proposes a topology-driven Multi-Agent Reinforcement Learning (TD-MARL) framework to coordinate multi-robot systems to avoid entanglement. Specifically, the critical network adopts centralized learning, so that each intelligent body can perceive the strategies of other intelligent bodies by sharing the topological state, thus alleviating the training instability caused by complex interactions; eliminating the demand for communication resources between robots through distributed execution, Upgrade system reliability; the integrated topological security layer uses topological invariants to accurately assess and mitigate the risk of entanglement to avoid the strategy from falling into local difficulties. Finally, the full simulation experiments carried out in the real simulation environment show that the method is better than the current advanced deep reinforcement learning (DRL) method in terms of convergence and anti-winding effect.

cs.RO↗

arXiv2026

Understanding the Density Maximum of Water with Machine Learned Potentials

After melting, at ambient pressure, the density of water continues to increase with temperature until it reaches a maximum around 4 {\deg}C. For nearly a century, this phenomenon has been qualitatively attributed to a mixture of ordered and disordered structures. Herein, we employ a deep neural network to train a machine learned (ML) interatomic potential for water using electronic structure data from advanced density functional theory. Notably, molecular dynamics simulations with the ML potential reproduce both the experimental water density anomaly and the thermal expansion coefficient. Detailed structural analysis of the computed hydrogen-bond network reveals that the density anomaly arises from an emergent liquid structure that retains nearly ideal tetrahedral coordination at short range but collapses at intermediate range. Our findings point to a more delicate mechanism causing the density maximum than the conventional picture, emphasizing the collective roles of structural orderings at different length scales.

physics.chem-ph↗

arXiv2026

A Unified Heterogeneous Implementation of Numerical Atomic Orbitals-Based Real-Time TDDFT within the ABACUS Package

We present a unified heterogeneous computing framework for real-time time-dependent density functional theory (RT-TDDFT) based on numerical atomic orbitals (NAOs), implemented in the ABACUS package. We introduce three co-designed abstraction layers, including unified data containers, unified linear algebra operators, and unified grid integration interfaces. These layers collectively accelerate the two most demanding parts of NAO-based RT-TDDFT: explicit real-time wavefunction propagation and real-space grid operations such as Hamiltonian construction and force evaluation under external fields. We validate the method by computing optical properties for systems ranging from finite molecules to periodic solids, showing excellent agreement with standard benchmarks. Performance evaluations on bulk silicon demonstrate that a single GPU can achieve substantial wall-clock speedup over a fully utilized dual-socket CPU node. Furthermore, distributed multi-GPU strong-scaling tests confirm high parallel efficiency over tens of GPUs. This work establishes a high-performance, portable platform for large-scale first-principles simulations of ultrafast electron dynamics.

cond-mat.mtrl-sci↗

arXiv2026

Systematically Improvable Numerical Atomic Orbital Basis Using Contracted Truncated Spherical Waves

To solve the Kohn-Sham equation within the framework of density functional theory, we develop a scheme to construct numerical atomic orbital (NAO) basis sets by contracting truncated spherical waves (TSWs). The contraction minimizes the trace of the kinetic operator in the residual space, generalizing the spillage minimizing scheme [M. Chen et al., J. Phys. Condens. Matter 22, 445501 (2010); P. Lin et al., Phys. Rev. B 103, 235131 (2021)]. In addition to the systematic improvability inherited from previous schemes, the use of TSW instead of plane waves as the expansion basis bridges reference states and NAOs more effectively, and eliminates spurious interactions between periodic images, thereby enabling better transferability through the inclusion of extensive reference states. Benchmarks demonstrate that the constructed NAO achieves satisfactory precision for various properties of both molecules and bulk systems, including total energy, bond length, atomization energy, lattice constant, cohesive energy, band gap, and energy-level alignment. By incorporating unoccupied states, the improved transferability in describing the conduction band is demonstrated to be effective and substantial.

physics.chem-ph↗

arXiv2026

Stress-driven dynamic evolution of core-shell structured cavities with H and He in BCC-Fe under fusion conditions

Understanding the dynamic behavior of microstructures formed under fusion conditions is critical for designing high-performance structural materials for fusion reactors. Under fusion conditions, cavities of core-shell structures are formed due to the interaction between irradiation-induced vacancies and H and He atoms produced via transmutation. In this study, thermodynamic analysis and molecular dynamics simulations are combined to investigate the atomic-scale mechanisms and dynamic response of core-shell cavities formed in BCC-Fe under applied stress/strain fields. The thermodynamic analysis provides both the foundational reference for cavity structures under fusion neutron irradiation and the initial configurations for atomistic simulations. Building on this framework, atomic-scale simulations demonstrate that H and He play a decisive role in the stress-strain response and the evolution of elastic-plastic deformation within the cavities. In core-shell configurations, H atoms serve a function analogous to that in He-filled cavities, synergistically interacting with He to induce cavity deformation under mechanical loading.

cond-mat.mtrl-sci↗

arXiv2025

Thermal and Electrical Conductivities of Aluminum Up to 1000 eV: A First-Principles Prediction

Accurate prediction of the thermal and electrical conductivities of materials under extremely high temperatures is essential in high-energy-density physics. These properties govern processes such as stellar core dynamics, planetary magnetic field generation, and laser-driven plasma evolution. However, first-principles methods like Kohn-Sham (KS) density functional theory (DFT) face challenges in predicting these properties due to prohibitively high computational costs. We propose a scheme that integrates the Kubo formalism with a mixed stochastic-deterministic DFT (mDFT) method, which substantially enhances efficiency in computing thermal and electrical conductivities of dense plasmas under extremely high temperatures. As a showcase, this approach enables {\it ab initio} calculations of the thermal and electrical conductivities of Aluminum (Al) up to 1000 eV. Compared to traditional transport models, our first-principles results reveal significant deviations in the thermal and electrical conductivities of Al within the warm dense matter regime, underscoring the importance of accounting for quantum effects when investigating these transport properties of warm dense matter.

physics.plasm-ph↗

arXiv2025

Investigating CO Adsorption on Cu(111) and Rh(111) Surfaces Using Machine Learning Exchange-Correlation Functionals

The "CO adsorption puzzle", a persistent failure of utilizing generalized gradient approximations (GGA) in density functional theory to replicate CO's experimental preference for top-site adsorption on transition-metal surfaces, remains a critical barrier in surface chemistry. While hybrid functionals such as HSE06 partially resolve this discrepancy, their prohibitive computational cost limits broader applications. We tackle this issue by adopting the Deep Kohn-Sham (DeePKS) method to train machine-learned exchange-correlation functionals. Principal component analysis reveals that the input descriptors for electronic structures separate distinctly across different chemical environments, enabling the DeePKS models to generalize to multi-element systems. We train system-specific DeePKS models for transition-metal surfaces Cu(111) and Rh(111). These models successfully recover experimental site preferences, yielding adsorption energy differences of about 10 meV compared to HSE06. Furthermore, a single model for the two surfaces is trained, and the model achieves comparable accuracy in predicting not only adsorption energies and site preference but also potential energy surfaces and relaxed surface adsorption structures. The above work demonstrates a promising path towards universal models, enabling catalyst exploration with hybrid functional accuracy at substantially reduced cost.

cond-mat.mtrl-sci↗

arXiv2025

Extending Nonlocal Kinetic Energy Density Functionals to Isolated Systems via a Density-Functional-Dependent Kernel

The Wang-Teter-like nonlocal kinetic energy density functional (KEDF) in the framework of orbital-free density functional theory, while successful in some bulk systems, exhibits a critical Blanc-Cances instability [J. Chem. Phys. 122, 214106 (2005)] when applied to isolated systems, where the total energy becomes unbounded from below. We trace this instability to the use of an ill-defined average charge density, which causes the functional to simultaneously violate the scaling law and the positivity of the Pauli energy. By rigorously constructing a density-functional-dependent kernel, we resolve these pathologies while preserving the formal exactness of the original framework. By systematically benchmarking single-atom systems of 56 elements, we find the resulting KEDF retains computational efficiency while achieving an order-of-magnitude accuracy enhancement over the WT KEDF. In addition, the new KEDF preserves WT's superior accuracy in bulk metals, outperforming the semilocal functionals in both regimes.

cond-mat.mtrl-sci↗

arXiv2025

A Deep Learning Potential for Accurate Shock Response Simulations in Tin

Tin (Sn) plays a crucial role in studying the dynamic mechanical responses of ductile metals under shock loading. Atomistic simulations serves to unveil the nano-scale mechanisms for critical behaviors of dynamic responses. However, existing empirical potentials for Sn often lack sufficient accuracy when applied in such simulation. Particularly, the solid-solid phase transition behavior of Sn poses significant challenges to the accuracy of interatomic potentials. To address these challenges, this study introduces a machine-learning potential model for Sn, specifically optimized for shock-response simulations. The model is trained using a dataset constructed through a concurrent learning framework and is designed for molecular simulations across thermodynamic conditions ranging from 0 to 100 GPa and 0 to 5000 K, encompassing both solid and liquid phases as well as structures with free surfaces. It accurately reproduces density functional theory (DFT)-derived basic properties, experimental melting curves, solid-solid phase boundaries, and shock Hugoniot results. This demonstrates the model's potential to bridge ab initio precision with large-scale dynamic simulations of Sn.

cond-mat.mtrl-sci↗

arXiv2025

Roadmap for warm dense matter physics

This roadmap presents the state-of-the-art, current challenges and near future developments anticipated in the thriving field of warm dense matter physics. Originating from strongly coupled plasma physics, high pressure physics and high energy density science, the warm dense matter physics community has recently taken a giant leap forward. This is due to spectacular developments in laser technology, diagnostic capabilities, and computer simulation techniques. Only in the last decade has it become possible to perform accurate enough simulations \& experiments to truly verify theoretical results as well as to reliably design experiments based on predictions. Consequently, this roadmap discusses recent developments and contemporary challenges that are faced by theoretical methods, and experimental techniques needed to create and diagnose warm dense matter. A large part of this roadmap is dedicated to specific warm dense matter systems and applications in astrophysics, inertial confinement fusion and novel material synthesis.

physics.plasm-ph↗

arXiv2025

Evolution of cavities in BCC-Fe with coexisting H and He under fusion environments

In the fusion environment, understanding the synergistic effects of transmutation-produced hydrogen (H), helium (He), and irradiation-induced displacement damage in iron-based alloys is crucial for the development of structural materials for fusion reactors. When H and He atoms are simultaneously introduced into the matrix, the interaction between irradiation-induced cavity defects (voids and bubbles) with H and He, along with their evolutionary behavior remains poorly understood. In this study, the evolutionary behavior of cavities in body-centered cubic (BCC) iron (Fe) with H and He atoms is systematically investigated through a combination of molecular dynamics (MD) calculations and statistical thermodynamics. First, an efficient and suitable set of Fe-H-He ternary potential functions for describing interatomic interactions is established. Based on the newly developed MD model, the evolutionary behavior of H/He atoms and cavities is systematically investigated under various temperature and cavity structure conditions. Specifically, the kinetic process of H/He capture by cavities is elucidated for different scenarios. Additionally, thermodynamic analyses are employed to assess the feasibility of cavity trapping of H under varying conditions. The results exhibit strong consistency with experimental results and provide significant evidence supporting the formation of the core-shell structure (where He is confined at the cavity center while H accumulates at the surface) from both kinetic and thermodynamic perspectives. This work provides mechanistic insights into the nucleation and growth of cavities over extended temporal and spatial scales in the presence of H-He synergies.

cond-mat.mtrl-sci↗

arXiv2025

Applying Space-Group Symmetry to Speed up Hybrid-Functional Calculations within the Framework of Numerical Atomic Orbitals

Building upon the efficient implementation of hybrid density functionals (HDFs) for large-scale periodic systems within the framework of numerical atomic orbital bases using the localized resolution of identity (RI) technique, we have developed an algorithm that exploits the space group symmetry in key operation steps of HDF calculations, leading to further improvements in two ways. First, the reduction of $\mathbf{k}$-points in the Brillouin zone can reduce the number of Kohn-Sham equations to be solved. This necessitates the correct implementation of the rotation relation between the density matrices of equivalent $\mathbf{k}$-points within the representation of atomic orbitals. Second, the reduction of the real-space sector can accelerate the construction of the exact-exchange part of the Hamiltonian in real space. We have implemented this algorithm in the ABACUS software interfaced with LibRI, and tested its performance for several types of crystal systems with different symmetries. The expected speed-up is achieved in both aspects: the time of solving the Kohn-Sham equations decreases in proportion with the reduction of $\mathbf{k}$-points, while the construction of the Hamiltonian in real space is sped up by several times, with the degree of acceleration depending on the size and symmetry of the system.

physics.comp-ph↗

arXiv2025

A Deep Learning Framework for the Electronic Structure of Water: Towards a Universal Model

Accurately modeling the electronic structure of water across scales, from individual molecules to bulk liquid, remains a grand challenge. Traditional computational methods face a critical trade-off between computational cost and efficiency. We present an enhanced machine-learning Deep Kohn-Sham (DeePKS) method for improved electronic structure, DeePKS-ES, that overcomes this dilemma. By incorporating the Hamiltonian matrix and their eigenvalues and eigenvectors into the loss function, we establish a universal model for water systems, which can reproduce high-level hybrid functional (HSE06) electronic properties from inexpensive generalized gradient approximation (PBE) calculations. Validated across molecular clusters and liquid-phase simulations, our approach reliably predicts key electronic structure properties such as band gaps and density of states, as well as total energy and atomic forces. This work bridges quantum-mechanical precision with scalable computation, offering transformative opportunities for modeling aqueous systems in catalysis, climate science, and energy storage.

physics.chem-ph↗

arXiv2025

Text-Promptable Propagation for Referring Medical Image Sequence Segmentation

Referring Medical Image Sequence Segmentation (Ref-MISS) is a novel and challenging task that aims to segment anatomical structures in medical image sequences (\emph{e.g.} endoscopy, ultrasound, CT, and MRI) based on natural language descriptions. This task holds significant clinical potential and offers a user-friendly advancement in medical imaging interpretation. Existing 2D and 3D segmentation models struggle to explicitly track objects of interest across medical image sequences, and lack support for nteractive, text-driven guidance. To address these limitations, we propose Text-Promptable Propagation (TPP), a model designed for referring medical image sequence segmentation. TPP captures the intrinsic relationships among sequential images along with their associated textual descriptions. Specifically, it enables the recognition of referred objects through cross-modal referring interaction, and maintains continuous tracking across the sequence via Transformer-based triple propagation, using text embeddings as queries. To support this task, we curate a large-scale benchmark, Ref-MISS-Bench, which covers 4 imaging modalities and 20 different organs and lesions. Experimental results on this benchmark demonstrate that TPP consistently outperforms state-of-the-art methods in both medical segmentation and referring video object segmentation.

cs.CV↗

arXiv2025

Integrating Deep-Learning-Based Magnetic Model and Non-Collinear Spin-Constrained Method: Methodology, Implementation and Application

We propose a non-collinear spin-constrained method that generates training data for deep-learning-based magnetic model, which provides a powerful tool for studying complex magnetic phenomena that requires large-scale simulations at the atomic level. First, we propose a basis-independent projection method for calculating atomic magnetic moments by applying a radial truncation to numerical atomic orbitals. A double-loop Lagrange multiplier method is utilized to ensure the satisfaction of constraint conditions while achieving accurate magnetic torque. The method is implemented in ABACUS with both plane wave basis and numerical atomic orbital basis. We benchmark the iron (Fe) systems and analyze differences from calculations with the plane wave basis and numerical atomic orbitals basis in describing magnetic energy barriers. Based on an automated workflow composed of first-principles calculations, magnetic model, active learning, and dynamics simulation, more than 30,000 first-principles data with the information of magnetic torque are generated to train a deep-learning-based magnetic model DeePSPIN for the Fe system. By utilizing the model in large-scale molecular dynamics simulations, we successfully predict Curie temperatures of alpha-Fe close to experimental values.

cond-mat.mtrl-sci↗

arXiv2025

Structural and mechanical properties of W-Cu compounds characterized by a neural-network-based potential

Tungsten-copper (W-Cu) compounds are widely utilized in various industrial fields due to their exceptional mechanical properties. In this study, we have developed a neural-network-based deep potential (DP) model that covers a wide range of temperatures, ranging from 0 to 3,000 K, and pressures, varying from 0 to 10 GPa. This study presents a model trained using density functional theory data for full concentration CuxW100-x compounds. Through this model, we systematically investigate the structural and mechanical properties of W-Cu alloys and have the following findings. First, the bulk modulus (B) and Young's modulus (E) of W-Cu alloys exhibit a linear decline as the Cu content increases, indicating a softening trend in the CuxW100-x compounds as the Cu concentration rises. Second, a higher Cu content results in higher critical strain and lower critical stress for these compounds. A brittle-to-ductile transition in the deformation mode predicted is predicted at around 37.5 at. % Cu content. Third, tensile loading tests in the W-Cu gradient structure reveal that Cu-poor region serves as a barrier, hindering shear band propagation while promoting new shear band formation in the Cu-rich region. The above results from the DP model are anticipated to aid in exploring the physical mechanisms underlying the complex phenomena of W-Cu systems and contribute to the advancement of methodologies for materials simulation.

cond-mat.mtrl-sci↗