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Computational Chemistry in Industry: A Parallel Direct SCF

  • Stefan Brode

Abstract

Recent sucessful applications of quantum mechanical SCF-MO calculations at BASF AG show the increasing importance of this method for industrial research and development. However, there Ls a need for improved performance for ab initio SCF calculations. The concepts for a parallel implementation of an ab initio SCF-program are discussed and the expected performance for a cluster of workstations is estimated.

Keywords

Density Matrix Parallelization Degree Organolithium Compound Network Workstation Computational Chemistry Method 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag Berlin Heidelberg 1991

Authors and Affiliations

  • Stefan Brode
    • 1
  1. 1.Zentrale Informatik TechnologieBASF AGLudwigshafen/RheinGermany

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