The Use of Vector Processors in Quantum Chemistry
Martyn F. Guest, Stephen D. Wilson
Abstract The impact which vector processing computers are having on ab initio quantum chemical calculations will be considered, giving special emphasis to the experiences of United Kingdom scientists. Recent work using the CRAY-1 computer at the S.E.R.C. Daresbury Laboratory will be described. The CRAY-1 computer is at the centre of a network providing large scale computational facilities for universities in the U.K. Experience of running and subsequent vectorisation of certain standard ab initio packages will be discussed. Integral evaluation, self-consistent-field and orbital transformation phases of quantum chemical studies will be considered together with both the many-body perturbation theory and configuration mixing approaches to the electron correlation problem in molecules. Not only are improvements to the traditional algorithms which are made possible by the use of vector processors discussed, but also new areas of research which such computers open up are outlined. Future developments are considered briefly.
ACS symposium series•Nov 6, 1981•27 citations