Preconditioners and electron density optimization in orbital-free density functional theory

Linda Hung, Chen Huang, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

Abstract

Orbital-free density functional theory (OFDFT) is a quantum mechanical method in which the energy of a material depends only on the electron density and ionic positions. We examine some popular algorithms for optimizing the electron density distribution in OFDFT, explaining their suitability, benchmarking their performance, and suggesting some improvements. We start by describing the constrained optimization problem that encompasses electron density optimization. Next, we discuss the line search (including Wolfe conditions) and the nonlinear conjugate gradient and truncated Newton algorithms, as implemented in our open source OFDFT code. We finally focus on preconditioners derived from OFDFT energy functionals. Newlyderived preconditioners are successful for simulation cells of all sizes without regions of low electron-density and for small simulation cells with such regions.

Original languageEnglish (US)
Pages (from-to)135-161
Number of pages27
JournalCommunications in Computational Physics
Volume12
Issue number1
DOIs
StatePublished - Jul 2012

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy (miscellaneous)

Keywords

  • Benchmarks
  • Conjugate gradient method
  • Constrained optimization
  • Density functional theory
  • Truncated Newton method

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