期刊
JOURNAL OF COMPUTATIONAL PHYSICS
卷 231, 期 4, 页码 2140-2154出版社
ACADEMIC PRESS INC ELSEVIER SCIENCE
DOI: 10.1016/j.jcp.2011.11.032
关键词
Electronic structure; Kohn-Sham density functional theory; Discontinuous Galerkin; Adaptive local basis set; Enrichment functions; Eigenvalue problem
资金
- DOE [DE-FG02-03ER25587]
- ONR [N00014-01-1-0674]
- Sloan Research Fellowship
- NSF CAREER [DMS-0846501]
- National Energy Research Scientific Computing Center (NERSC)
- Texas Advanced Computing Center (TACC)
- Direct For Mathematical & Physical Scien
- Division Of Mathematical Sciences [0914336] Funding Source: National Science Foundation
- Division Of Mathematical Sciences
- Direct For Mathematical & Physical Scien [0846501] Funding Source: National Science Foundation
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. (C) 2011 Elsevier Inc. All rights reserved.
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