Parallel Unrestricted MP2 Analytic Gradients Using the Distributed Data Interface†
نویسندگان
چکیده
منابع مشابه
Parallel Unrestricted MP2 Analytic Gradients Using the Distributed Data Interface
A scalable distributed-data parallel analytic gradient algorithm for unrestricted second-order Møller−Plesset perturbation theory is presented. Features of the implementation using the Distributed Data Interface are discussed in detail. Benchmark timing calculations on a parallel cluster system are presented for a variety of gold cluster molecules. The speedups, parallel efficiencies, and perce...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2004
ISSN: 1089-5639,1520-5215
DOI: 10.1021/jp031142t