• DocumentCode
    1884037
  • Title

    Fortran 90 Code For Molecular Numerical Integration

  • Author

    El-Sherbiny, Aisha ; Poirier, Raymond A.

  • Author_Institution
    Memorial University of Newfoundland, Canada
  • fYear
    2006
  • fDate
    14-17 May 2006
  • Firstpage
    33
  • Lastpage
    33
  • Abstract
    The numerical integration scheme developed by Becke in 1988 is the popular choice to calculate the integrals that arise in density functional theory, DFT. Although complex, numerical integration is an essential part of a DFT code. The new features offered by Fortran 90 such as dynamic allocation, derived types, pointers, and modules were used to develop a numerical integration code that is both efficient and easy to manage. In this paper we discuss in detail our Fortran 90 numerical integration code.
  • Keywords
    Atomic measurements; Chemistry; Density functional theory; Grid computing; International collaboration; Nuclear electronics; Reliability theory;
  • fLanguage
    English
  • Publisher
    ieee
  • Conference_Titel
    High-Performance Computing in an Advanced Collaborative Environment, 2006. HPCS 2006. 20th International Symposium on
  • ISSN
    1550-5243
  • Print_ISBN
    0-7695-2582-2
  • Type

    conf

  • DOI
    10.1109/HPCS.2006.25
  • Filename
    1628224
    • Link To Document
    https://search.isc.ac/dl/search/defaultta.aspx?DTC=49&DC=1884037