Solution of large eigenvalue problems in electronic structure calculations

Yousef Saad, A. Stathopoulos, J. Chelikowsky, K. Wu, S. Öğüt

Research output: Contribution to journalArticlepeer-review

58 Scopus citations

Abstract

Predicting the structural and electronic properties of complex systems is one of the outstanding problems in condensed matter physics. Central to most methods used in molecular dynamics is the repeated solution of large eigenvalue problems. This paper reviews the source of these eigenvalue problems, describes some techniques or solving them, and addresses the difficulties and challenges which are faced. Parallel implementations are also discussed.

Original languageEnglish (US)
Pages (from-to)563-578
Number of pages16
JournalBIT Numerical Mathematics
Volume36
Issue number3
DOIs
StatePublished - Sep 1996

Keywords

  • Eigenvalue problem
  • Electronic structure calculation
  • Paralell implementation

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