BIT Numerical Mathematics

, Volume 36, Issue 3, pp 563–578 | Cite as

Solution of large eigenvalue problems in electronic structure calculations

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


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 


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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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