most citedIncorporating electronic information into Machine Learning potential energy surfaces via approaching the ground-state electronic energy as a function of atom-based electronic populations

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physics.chem-ph2020★ 1 cited

Incorporating electronic information into Machine Learning potential energy surfaces via approaching the ground-state electronic energy as a function of atom-based electronic populations

Xiaowei Xie, Kristin A. Persson, David W. Small

Machine Learning (ML) approximations to Density Functional Theory (DFT) potential energy surfaces (PESs) are showing great promise for reducing the computational cost of accurate m…