Transferable empirical pseudopotenials from machine learning (2306.04426v2)

Abstract: Machine learning is used to generate empirical pseudopotentials that characterize the local screened interactions in the Kohn-Sham Hamiltonian. Our approach incorporates momentum-range-separated rotation-covariant descriptors to capture crystal symmetries as well as crucial directional information of bonds, thus realizing accurate descriptions of anisotropic solids. Trained empirical potentials are shown to be versatile and transferable such that the calculated energy bands and wave functions without cumbersome self-consistency reproduce conventional ab initio results even for semiconductors with defects, thus fostering faster and faithful data-driven materials researches.