596 citations · 917 across the 14 of their papers we have counts for
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physics.chem-ph2020★ 1 cited
DeePKS-kit: a package for developing machine learning-based chemically accurate energy and density functional models
Yixiao Chen, Linfeng Zhang, Han Wang +1
We introduce DeePKS-kit, an open-source software package for developing machine learning based energy and density functional models. DeePKS-kit is interfaced with PyTorch, an open-…
physics.comp-ph2020★ 91 cited
DeePKS: a comprehensive data-driven approach towards chemically accurate density functional theory
Yixiao Chen, Linfeng Zhang, Han Wang +1
We propose a general machine learning-based framework for building an accurate and widely-applicable energy functional within the framework of generalized Kohn-Sham density functio…
physics.chem-ph2020★ 81 cited
Ground state energy functional with Hartree-Fock efficiency and chemical accuracy
Yixiao Chen, Linfeng Zhang, Han Wang +1
We introduce the Deep Post-Hartree-Fock (DeePHF) method, a machine learning based scheme for constructing accurate and transferable models for the ground-state energy of electronic…