Element orbitals for Kohn-Sham density functional theory
Computational Physics
2015-06-03 v3
Abstract
We present a method to discretize the Kohn-Sham Hamiltonian matrix in the pseudopotential framework by a small set of basis functions automatically contracted from a uniform basis set such as planewaves. Each basis function is localized around an element, which is a small part of the global domain containing multiple atoms. We demonstrate that the resulting basis set achieves meV accuracy for 3D densely packed systems with a small number of basis functions per atom. The procedure is applicable to insulating and metallic systems.
Cite
@article{arxiv.1201.5698,
title = {Element orbitals for Kohn-Sham density functional theory},
author = {Lin Lin and Lexing Ying},
journal= {arXiv preprint arXiv:1201.5698},
year = {2015}
}