Computational Chemistry in Industry: A Parallel Direct SCF
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.
KeywordsDensity Matrix Parallelization Degree Organolithium Compound Network Workstation Computational Chemistry Method
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