• DocumentCode
    1065301
  • Title

    Framework for approximating eigenpairs in electronic structure computations

  • Author

    Gansterer, Wilfried N. ; Bai, Yihua ; Day, Robert M. ; Ward, Robert C.

  • Author_Institution
    Vienna Univ., Austria
  • Volume
    6
  • Issue
    5
  • fYear
    2004
  • Firstpage
    50
  • Lastpage
    59
  • Abstract
    Our framework, computing approximate eigensystems (CApE), efficiently approximates symmetric linear eigenvalue problems occurring in the self-consistent field method used during electronic structure computations. CApE has several algorithmic tools that both detect matrix structure in application problems and compute solutions to prescribed accuracy.
  • Keywords
    computational complexity; eigenvalues and eigenfunctions; electronic structure; physics computing; problem solving; CApE framework; eigenpair approximation; electronic structure computations; linear eigenvalue problems; matrix structure; Central Processing Unit; Concurrent computing; Floating-point arithmetic; High performance computing; Nuclear electronics; Optical computing; Quantum computing; Schrodinger equation; Software algorithms; Software packages; 65; CApE; Computing Approximate Eigensystems; algorithm; electronic structure computations;
  • fLanguage
    English
  • Journal_Title
    Computing in Science & Engineering
  • Publisher
    ieee
  • ISSN
    1521-9615
  • Type

    jour

  • DOI
    10.1109/MCSE.2004.25
  • Filename
    1324551
    • Link To Document
    https://search.isc.ac/dl/search/defaultta.aspx?DTC=49&DC=1065301