Orbital minimization with localization

Weiguo Gao, E. Weinan

Research output: Contribution to journalArticle

6 Scopus citations

Abstract

Orbital minimization is among the most promising linear scaling algorithms for electronic structure calculation. However, to achieve linear scaling, one has to truncate the support of the orbitals and this introduces many problems, the most important of which is the occurrence of numerous local minima. In this paper, we introduce a simple modification of the orbital minimization method, by adding a localization step into the algorithm. This localization step selects the most localized representation of the subspace spanned by the orbitals obtained during the intermediate stages of the iteration process. We show that the addition of the localization step substantially reduces the chances that the iterations get trapped at local minima.

Original languageEnglish (US)
Pages (from-to)249-264
Number of pages16
JournalDiscrete and Continuous Dynamical Systems
Volume23
Issue number1-2
DOIs
StatePublished - Jan 1 2009

All Science Journal Classification (ASJC) codes

  • Analysis
  • Discrete Mathematics and Combinatorics
  • Applied Mathematics

Keywords

  • Conjugate gradient
  • Localization
  • Orbital minimization

Fingerprint Dive into the research topics of 'Orbital minimization with localization'. Together they form a unique fingerprint.

  • Cite this