Work

Element orbitals for Kohn-Sham density functional theory

Year: 2012

Type: article

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 plane waves. 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 three-dimensional densely packed systems with a small number of basis functions per atom. The procedure is applicable to both insulating and metallic systems.

Source: Physical Review B

DOI: 10.1103/physrevb.85.235144

Authors: Lin Lin, Lexing Ying

Institutions: Lawrence Berkeley National Laboratory, The University of Texas at Austin

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funder: National Science Foundation

Award: CAREER: Fast Algorithms for Oscillatory Integrals