BIT Numerical Mathematics

, Volume 36, Issue 3, pp 563–578

Solution of large eigenvalue problems in electronic structure calculations

  • Y. Saad
  • A. Stathopoulos
  • J. Chelikowsky
  • K. Wu
  • S. Öğüt
Article

DOI: 10.1007/BF01731934

Cite this article as:
Saad, Y., Stathopoulos, A., Chelikowsky, J. et al. Bit Numer Math (1996) 36: 563. doi:10.1007/BF01731934

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 for solving them, and addresses the difficulties and challenges which are faced. Parallel implementations are also discussed.

Key words

Eigenvalue problem electronic structure calculation paralell implementation 

Copyright information

© BIT Foundation 1996

Authors and Affiliations

  • Y. Saad
    • 1
  • A. Stathopoulos
    • 1
  • J. Chelikowsky
    • 2
  • K. Wu
    • 1
  • S. Öğüt
    • 2
  1. 1.Department of Computer ScienceUniversity of MinnesotaMinneapolisUSA
  2. 2.Department of Chemical EngineeringUniversity of MinnesotaMinneapolisUSA

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