• DocumentCode
    1230201
  • Title

    Direct dynamics simulations

  • Author

    Hase, William L. ; Song, Kihyung ; Gordon, Mark S.

  • Author_Institution
    Dept. of Comput. Sci., Wayne State Univ., Detroit, MI, USA
  • Volume
    5
  • Issue
    4
  • fYear
    2003
  • Firstpage
    36
  • Lastpage
    44
  • Abstract
    With today´s improved computers, scientists can obtain the potential energy gradient for a classical trajectory by solving the time-independent Schrodinger equation at each numerical integration step. The practicality of this approach-called a direct dynamics simulation-is enhanced by its use of linear scaling and semiempirical electronic structure methods.
  • Keywords
    Schrodinger equation; chemistry computing; potential energy surfaces; quantum chemistry; quantum theory; classical trajectory; direct dynamics simulation; linear scaling; numerical integration; potential energy gradient; semiempirical electronic structure methods; time-independent Schrodinger equation; Biological system modeling; Chemical analysis; Computational modeling; Computer simulation; Nonlinear dynamical systems; Nonlinear equations; Potential energy; Quantum computing; Schrodinger equation; Solid modeling;
  • fLanguage
    English
  • Journal_Title
    Computing in Science & Engineering
  • Publisher
    ieee
  • ISSN
    1521-9615
  • Type

    jour

  • DOI
    10.1109/MCISE.2003.1208640
  • Filename
    1208640
    • Link To Document
    https://search.isc.ac/dl/search/defaultta.aspx?DTC=49&DC=1230201