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Solution of large eigenvalue problems in electronic structure calculations

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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.

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Work supported by NSF grants DMR-9217287 and ASC 95-04038, and by the Minnesota Supercomputer Institute

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Saad, Y., Stathopoulos, A., Chelikowsky, J. et al. Solution of large eigenvalue problems in electronic structure calculations. Bit Numer Math 36, 563–578 (1996). https://doi.org/10.1007/BF01731934

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Key words

  • Eigenvalue problem
  • electronic structure calculation
  • paralell implementation