%0 Journal Article
%T Element orbitals for Kohn-Sham density functional theory
%A Lin Lin
%A Lexing Ying
%J Physics
%D 2012
%I arXiv
%R 10.1103/PhysRevB.85.235144
%X 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.
%U http://arxiv.org/abs/1201.5698v3