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

• URL: http://arxiv.org/abs/2008.00167v2
• Date: Thu, 10 Dec 2020 20:33:11 GMT
• Title: DeePKS: a comprehensive data-driven approach towards chemically accurate density functional theory
• Authors: Yixiao Chen, Linfeng Zhang, Han Wang and E Weinan
• Abstract summary: We propose a general machine learning-based framework for building an accurate and widely-applicable energy functional. We develop a way of training self-consistent models that are capable of taking large datasets. We demonstrate that the functional that results from this training procedure gives chemically accurate predictions on energy, force, dipole, and electron density for a large class of molecules.
• Score: 9.431567429927933
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: 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 functional theory. To this end, we develop a way of training self-consistent models that are capable of taking large datasets from different systems and different kinds of labels. We demonstrate that the functional that results from this training procedure gives chemically accurate predictions on energy, force, dipole, and electron density for a large class of molecules. It can be continuously improved when more and more data are available.

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