Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation

Lin, L

Lu, J

Ying, L

E, W

2017-04-26T17:26:12Z

2017-04-26T17:26:12Z

2012-02-20

Kohn-Sham density functional theory is one of the most widely used electronic structure theories. In the pseudopotential framework, uniform discretization of the Kohn-Sham Hamiltonian generally results in a large number of basis functions per atom in order to resolve the rapid oscillations of the Kohn-Sham orbitals around the nuclei. Previous attempts to reduce the number of basis functions per atom include the usage of atomic orbitals and similar objects, but the atomic orbitals generally require fine tuning in order to reach high accuracy. We present a novel discretization scheme that adaptively and systematically builds the rapid oscillations of the Kohn-Sham orbitals around the nuclei as well as environmental effects into the basis functions. The resulting basis functions are localized in the real space, and are discontinuous in the global domain. The continuous Kohn-Sham orbitals and the electron density are evaluated from the discontinuous basis functions using the discontinuous Galerkin (DG) framework. Our method is implemented in parallel and the current implementation is able to handle systems with at least thousands of atoms. Numerical examples indicate that our method can reach very high accuracy (less than 1. meV) with a very small number (4-40) of basis functions per atom. © 2011 Elsevier Inc.

1090-2716

0021-9991

https://hdl.handle.net/10161/14089

Elsevier BV

Journal of Computational Physics

10.1016/j.jcp.2011.11.032

Adaptive local basis set for Kohn-Sham density functional theory in a discontinuous Galerkin framework I: Total energy calculation

Journal article

Lu, J|0000-0001-6255-5165

2140

2154

4

Chemistry

Duke

Mathematics

Physics

Trinity College of Arts & Sciences

Published

231