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physics.comp-ph2020
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.comp-ph2019★ 13 cited
Deep Density: circumventing the Kohn-Sham equations via symmetry preserving neural networks
Leonardo Zepeda-Núñez, Yixiao Chen, Jiefu Zhang +3
The recently developed Deep Potential [Phys. Rev. Lett. 120, 143001, 2018] is a powerful method to represent general inter-atomic potentials using deep neural networks. The success…