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The analysis of a plane wave pseudopotential density functional theory code on a GPU machine

Computer physics communications, 2013-01, Vol.184 (1), p.9-18

2013

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ELSI: A unified software interface for Kohn–Sham electronic structure solvers

Computer physics communications, 2018-01, Vol.222 (C), p.267-285

2018

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Robust determination of the chemical potential in the pole expansion andselected inversion method for solving Kohn-Sham density functional theory

The Journal of chemical physics, 2017-10, Vol.147 (14)

Weile, Jia

2017

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Fast real-time time-dependent hybrid functional calculations with the parallel transport gauge and the adaptively compressed exchange formulation

Computer physics communications, 2019-07, Vol.240 (C), p.21-29

2019

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86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy

Computer physics communications, 2021-02, Vol.259 (C), p.107624, Article 107624

2021

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Robust determination of the chemical potential in the pole expansion and selected inversion method for solving Kohn-Sham density functional theory

The Journal of chemical physics, 2017-10, Vol.147 (14), p.144107-144107

2017

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DP Compress: A Model Compression Scheme for Generating Efficient Deep Potential Models

Journal of chemical theory and computation, 2022-09, Vol.18 (9), p.5559-5567

2022

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Numerical study on the ductility improvement mechanism of dilute Mg-Ca alloys

Computational materials science, 2023-09, Vol.228, p.112381, Article 112381

2023

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Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines

Journal of computational physics, 2013-10, Vol.251 (C), p.102-115

2013

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Distributed Multi-GPU Ab Initio Density Matrix Renormalization Group Algorithm with Applications to the P‑Cluster of Nitrogenase

Journal of chemical theory and computation, 2024-01, Vol.20 (2), p.775-786

2024

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DeePMD-kit v2: A software package for deep potential models

The Journal of chemical physics, 2023-08, Vol.159 (5)

2023

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Fast Real-Time Time-Dependent Density Functional Theory Calculations with the Parallel Transport Gauge

Journal of chemical theory and computation, 2018-11, Vol.14 (11), p.5645-5652

2018

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ELSI — An open infrastructure for electronic structure solvers

Computer physics communications, 2020-11, Vol.256 (C), p.107459, Article 107459

2020

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High performance computing of DGDFT for tens of thousands of atoms using millions of cores on Sunway TaihuLight

Science bulletin, 2021-01, Vol.66 (2), p.111-119

2021

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GPU implementation of the linear scaling three dimensional fragment method for large scale electronic structure calculations

Computer physics communications, 2017-02, Vol.211 (C), p.8-15

2017

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SGO: A fast engine for ab initio atomic structure global optimization by differential evolution

Computer physics communications, 2017-10, Vol.219 (C), p.35-44

2017

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GPU implementation of the linear scaling three dimensional fragment method for large scale electronic structure calculations

Computer physics communications, 2017-02, Vol.211 (C)

2017

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Editorial for the special issue on large-scale AI in classical HPC environment and AI for science

CCF transactions on high performance computing (Online), 2021-09, Vol.3 (3), p.221-223

2021

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Pushing the Limit of Molecular Dynamics with Ab Initio Accuracy to 100 Million Atoms with Machine Learning

SC20: International Conference for High Performance Computing, Networking, Storage and Analysis, 2020, p.1-14

2020

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ELSI — An open infrastructure for electronic structure solvers

Computer physics communications, 2020-06, Vol.256

2020

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ELSI — An open infrastructure for electronic structure solvers

Computer physics communications, 2020-06, Vol.256

2020

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ELSI: A unified software interface for Kohn–Sham electronic structure solvers

Computer physics communications, 2018-01, Vol.222 (C)

2018

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Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines

Journal of computational physics, 2013-10, Vol.251

2013

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POSTER: Optimizing Sparse Tensor Contraction with Revisiting Hash Table Design

Proceedings of the 29th ACM SIGPLAN Annual Symposium on Principles and Practice of Parallel Programming, 2024, p.457-459

2024

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Large scale plane wave pseudopotential density functional theory calculations on GPU clusters

2011 International Conference for High Performance Computing, Networking, Storage and Analysis (SC), 2011, p.1-10

2011

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The analysis of a plane wave pseudopotential density functional theory code on a GPU machine

ELSI: A unified software interface for Kohn–Sham electronic structure solvers

Robust determination of the chemical potential in the pole expansion andselected inversion method for solving Kohn-Sham density functional theory

Fast real-time time-dependent hybrid functional calculations with the parallel transport gauge and the adaptively compressed exchange formulation

86 PFLOPS Deep Potential Molecular Dynamics simulation of 100 million atoms with ab initio accuracy

Robust determination of the chemical potential in the pole expansion and selected inversion method for solving Kohn-Sham density functional theory

DP Compress: A Model Compression Scheme for Generating Efficient Deep Potential Models

Numerical study on the ductility improvement mechanism of dilute Mg-Ca alloys

Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines

Distributed Multi-GPU Ab Initio Density Matrix Renormalization Group Algorithm with Applications to the P‑Cluster of Nitrogenase

DeePMD-kit v2: A software package for deep potential models

Fast Real-Time Time-Dependent Density Functional Theory Calculations with the Parallel Transport Gauge

ELSI — An open infrastructure for electronic structure solvers

High performance computing of DGDFT for tens of thousands of atoms using millions of cores on Sunway TaihuLight

GPU implementation of the linear scaling three dimensional fragment method for large scale electronic structure calculations

SGO: A fast engine for ab initio atomic structure global optimization by differential evolution

GPU implementation of the linear scaling three dimensional fragment method for large scale electronic structure calculations

Editorial for the special issue on large-scale AI in classical HPC environment and AI for science

Pushing the Limit of Molecular Dynamics with Ab Initio Accuracy to 100 Million Atoms with Machine Learning

ELSI — An open infrastructure for electronic structure solvers

ELSI — An open infrastructure for electronic structure solvers

ELSI: A unified software interface for Kohn–Sham electronic structure solvers

Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines

POSTER: Optimizing Sparse Tensor Contraction with Revisiting Hash Table Design

Large scale plane wave pseudopotential density functional theory calculations on GPU clusters

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