Kavli Affiliate: Kristin A. Persson | First 5 Authors: Xiaowei Xie, Kristin A. Persson, David W. Small, , | Summary: Machine Learning (ML) approximations to Density Functional Theory (DFT) potential energy surfaces (PESs) are showing great promise for reducing the computational cost of accurate molecular simulations, but at present they are not applicable to varying […]
Continue.. Incorporating electronic information into Machine Learning potential energy surfaces via approaching the ground-state electronic energy as a function of atom-based electronic populations