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

Lin Lin, Jianfeng Lu, Lexing Ying, Weinan E

Research output: Contribution to journalArticle

69 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)2140-2154
Number of pages15
JournalJournal of Computational Physics
Volume231
Issue number4
DOIs
StatePublished - Feb 20 2012

All Science Journal Classification (ASJC) codes

  • Numerical Analysis
  • Modeling and Simulation
  • Physics and Astronomy (miscellaneous)
  • Physics and Astronomy(all)
  • Computer Science Applications
  • Computational Mathematics
  • Applied Mathematics

Keywords

  • Adaptive local basis set
  • Discontinuous Galerkin
  • Eigenvalue problem
  • Electronic structure
  • Enrichment functions
  • Kohn-Sham density functional theory

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