2.3k citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Institute of Applied Physics and Computational MathematicsCN20 papers
- Beijing Institute of Big Data ResearchCN4 papers
- Princeton UniversityUS4 papers
- Chinese Academy of SciencesCN3 papers
- Numerical Method (China)CN3 papers
- Peking UniversityCN3 papers
- Academy of Mathematics and Systems ScienceCN2 papers
- Freie Universität BerlinDE2 papers
- Tsinghua UniversityCN2 papers
- University of Chinese Academy of SciencesCN2 papers
- Beijing Academy of Quantum Information SciencesCN1 paper
- Beijing Institute of TechnologyCN1 paper
22 papers
DeepFlame: A deep learning empowered open-source platform for reacting flow simulations
Runze Mao, Minqi Lin, Yan Zhang +3
In this work, we introduce DeepFlame, an open-source C++ platform with the capabilities of utilising machine learning algorithms and pre-trained models to solve for reactive flows.…
A force-based gradient descent method for atomic structure relaxation
Yukuan Hu, Xingyu Gao, Yafan Zhao +2
Force-based algorithms for atomic structure relaxation, such as conjugate gradient methods, usually get stuck in the line minimization processes along s…
Effect of anharmonicity on the thermal conductivity of amorphous silica
Xueyan Zhu, Cheng Shao
Proper consideration of anharmonicity is important for the calculation of the thermal conductivity. However, how the anharmonicity influences the thermal conduction in amorphous ma…
UO2/BeO interfacial thermal resistance and its effect on fuel thermal conductivity
Xueyan Zhu, Rui Gao, Hengfeng Gong +3
UO2/BeO interfacial thermal resistance (ITR) is calculated by diffuse mismatch model (DMM) and the effects of ITR on UO2-BeO thermal conductivity are investigated. ITR predicted by…
Spin-Triplet Excitonic Insulator: The Case of Graphone
Zeyu Jiang, Wenkai Lou, Yu Liu +5
While various excitonic insulators have been studied in the literature, due to the perceived too-small spin splitting, spin-triplet excitonic insulator is rare. In two-dimensional…
Plane Wave Methods for Quantum Eigenvalue Problems of Incommensurate Systems
Yuzhi Zhou, Huajie Chen, Aihui Zhou
We propose a novel numerical algorithm for computing the electronic structure related eigenvalue problem of incommensurate systems. Unlike the conventional practice that approximat…
A structural modeling approach to solid solutions based on the similar atomic environment
Fuyang Tian, De-Ye Lin, Xingyu Gao +2
Solid solution is an important way to enhance the structural and functional performances of materials. In this work, we develop a structural modeling approach to solid solutions ba…
DeePCG: constructing coarse-grained models via deep neural networks
Linfeng Zhang, Jiequn Han, Han Wang +2
We introduce a general framework for constructing coarse-grained potential models without ad hoc approximations such as limiting the potential to two- and/or three-body contributio…
DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics
Han Wang, Linfeng Zhang, Jiequn Han +1
Recent developments in many-body potential energy representation via deep learning have brought new hopes to addressing the accuracy-versus-efficiency dilemma in molecular simulati…
Reinforced dynamics for enhanced sampling in large atomic and molecular systems
Linfeng Zhang, Han Wang, Weinan E
A new approach for efficiently exploring the configuration space and computing the free energy of large atomic and molecular systems is proposed, motivated by an analogy with reinf…
Deep Potential Molecular Dynamics: a scalable model with the accuracy of quantum mechanics
Linfeng Zhang, Jiequn Han, Han Wang +2
We introduce a scheme for molecular simulations, the Deep Potential Molecular Dynamics (DeePMD) method, based on a many-body potential and interatomic forces generated by a careful…
Applicability of Kerker preconditioning scheme to the self-consistent density functional theory calculations of inhomogeneous systems
Yuzhi Zhou, Han Wang, Yu Liu +2
Kerker preconditioner, based on the dielectric function of homogeneous electron gas, is designed to accelerate the self-consistent field (SCF) iteration in the density functional t…
New zirconium hydrides predicted by structure search method based on first principles calculations
Xueyan Zhu, De-Ye Lin, Jun Fang +3
The formation of precipitated zirconium (Zr) hydrides is closely related to the hydrogen embrittlement problem for the cladding materials of pressured water reactors (PWR). In this…
Kaiser-Bessel Basis for the Particle-Mesh Interpolation
Xingyu Gao, Jun Fang, Han Wang
In this work, we introduce the Kaiser-Bessel interpolation basis for the particle-mesh interpolation in the fast Ewald method. A reliable a priori error estimate is developed to me…
On the existence of the optimal order for wavefunction extrapolation in Born-Oppenheimer molecular dynamics
Jun Fang, Xingyu Gao, Haifeng Song +1
Wavefunction extrapolation greatly reduces the number of self-consistent field (SCF) iterations and thus the overall computational cost of Born-Oppenheimer molecular dynamics (BOMD…
Parallel 3-dim fast Fourier transforms with load balancing of the plane waves
Xingyu Gao, Zeyao Mo, Jun Fang +1
The plane wave method is most widely used for solving the Kohn-Sham equations in first-principles materials science computations. In this procedure, the three-dimensional (3-dim) t…
Sampling the isothermal-isobaric ensemble by Langevin dynamics
Xingyu Gao, Jun Fang, Han Wang
We present a new method of conducting molecular dynamics simulation in isothermal-isobaric ensemble based on Langevin equations of motion. The stochastic coupling to all particle a…
Three-dimensional bulk electronic structure of the Kondo lattice CeIn3 revealed by photoemission
Yun Zhang, Haiyan Lu, Xiegang Zhu +10
We show the three-dimensional electronic structure of the Kondo lattice CeIn3 using soft x-ray angle resolved photoemission spectroscopy in the paramagnetic state. For the first ti…
Tellurium Hydrides at High Pressures: High-temperature Superconductors
Xin Zhong, Hui Wang, Jurong Zhang +6
Observation of high-temperature superconductivity in sulfur hydrides at megabar pressures has generated an irresistible wave on searching for new superconductors in other compresse…
Adaptive Resolution Simulation in Equilibrium and Beyond
Han Wang, Animesh Agarwal
In this paper, we investigate the equilibrium statistical properties of both the force and potential interpolations of adaptive resolution simulation (AdResS) under the theoretical…
Molecular Dynamics in a Grand Ensemble: Bergmann-Lebowitz model and Adaptive Resolution Simulation
Animesh Agarwal, Jinglong Zhu, Carsten Hartmann +2
This article deals with the molecular dynamics simulation of open systems that can exchange energy and matter with a reservoir; the physics of the reservoir and its interactions wi…
Bulk effects on topological conduction on the surface of 3-D topological insulators
Quansheng Wu, Vincent E. Sacksteder
The surface states of a topological insulator in a fine-tuned magnetic field are ideal candidates for realizing a topological metal which is protected against disorder. Its signatu…