DeePKS: a comprehensive data-driven approach towards chemically accurate
density functional theory

DeePKS: a comprehensive data-driven approach towards chemically accurate density functional theory

1 August 2020

Papers citing "DeePKS: a comprehensive data-driven approach towards chemically accurate density functional theory"

17 / 17 papers shown

Title
NeuralSCF: Neural network self-consistent fields for density functional theory Feitong Song Ji Feng 44 0 0 22 Jun 2024
PWDFT-SW: Extending the Limit of Plane-Wave DFT Calculations to 16K Atoms on the New Sunway Supercomputer Qingcai Jiang Zhenwei Cao Junshi Chen Xinming Qin Wei Hu Hong An Jinlong Yang 20 2 0 16 Jun 2024
Dflow, a Python framework for constructing cloud-native AI-for-Science workflows Xinzijian Liu Yanbo Han Zhuoyuan Li Jiahao Fan Chengqian Zhang ... Zhicheng Zhong Hang Zheng Jun Cheng Linfeng Zhang Han Wang AI4CE 13 2 0 29 Apr 2024
Self-Consistency Training for Density-Functional-Theory Hamiltonian Prediction He Zhang Chang-Shu Liu Zun Wang Xinran Wei Siyuan Liu Nanning Zheng Bin Shao Tie-Yan Liu 48 4 0 14 Mar 2024
DySLIM: Dynamics Stable Learning by Invariant Measure for Chaotic Systems Yair Schiff Zhong Yi Wan Jeffrey B. Parker Stephan Hoyer Volodymyr Kuleshov Fei Sha Leonardo Zepeda-Núñez 36 13 0 06 Feb 2024
Machine learning for accuracy in density functional approximations Johannes Voss AI4CE 12 3 0 01 Nov 2023
Overcoming the Barrier of Orbital-Free Density Functional Theory for Molecular Systems Using Deep Learning He Zhang Siyuan Liu Jiacheng You Chang-Shu Liu Shuxin Zheng Ziheng Lu Tong Wang Nanning Zheng Bin Shao 28 18 0 28 Sep 2023
Grad DFT: a software library for machine learning enhanced density functional theory Pablo Antonio Moreno Casares Jack S. Baker Matija Medvidović Roberto Dos Reis J. M. Arrazola 13 8 0 23 Sep 2023
D4FT: A Deep Learning Approach to Kohn-Sham Density Functional Theory Tianbo Li Min-Bin Lin Zheyuan Hu Kunhao Zheng G. Vignale Kenji Kawaguchi A. Neto K. Novoselov Shuicheng Yan 156 9 0 01 Mar 2023
DeePKS+ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials Wenfei Li Q. Ou Yixiao Chen Yunlv Cao Renxi Liu ... Chun Cai Xifan Wu Han Wang Mohan Chen Linfeng Zhang 14 8 0 21 Jun 2022
Qualitative neural network approximation over R and C: Elementary proofs for analytic and polynomial activation Josiah Park Stephan Wojtowytsch 26 1 0 25 Mar 2022
Evolving symbolic density functionals He Ma Arunachalam Narayanaswamy Patrick F. Riley Li Li 26 31 0 03 Mar 2022
How Well Does Kohn-Sham Regularizer Work for Weakly Correlated Systems? Bhupalee Kalita Ryan Pederson Jielun Chen Li Li K. Burke 19 8 0 28 Oct 2021
Differentiable Physics: A Position Piece Bharath Ramsundar Dilip Krishnamurthy V. Viswanathan PINN AI4CE 40 14 0 14 Sep 2021
Machine learning to tame divergent density functional approximations: a new path to consensus materials design principles Chenru Duan Shuxin Chen Michael G. Taylor F. Liu Heather J. Kulik AI4CE 22 18 0 24 Jun 2021
Learning the exchange-correlation functional from nature with fully differentiable density functional theory M. F. Kasim S. Vinko 27 65 0 08 Feb 2021
Deep neural network solution of the electronic Schrödinger equation J. Hermann Zeno Schätzle Frank Noé 152 448 0 16 Sep 2019