Element orbitals for Kohn-Sham density functional theory

Journal Article · Tue May 08 04:00:00 EDT 2012 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.85.235144· OSTI ID:1182747

Lin, Lin; Ying, Lexing

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.

• Research Organization: Ernest Orlando Lawrence Berkeley National Laboratory, Berkeley, CA (US)
• Sponsoring Organization: USDOE Office of Science (SC)
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1182747
• Report Number(s): LBNL-5684E
• Journal Information: Physical Review B, Journal Name: Physical Review B Journal Issue: 23 Vol. 85; ISSN 2469-9950
• Publisher: American Physical Society (APS)
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
97 MATHEMATICS AND COMPUTING
Adaptive local basis function
Basis function
Discontinuous Galerkin method
Element orbital
Kohn Sham density functional theory