COMPUTERS AND QUANTUM CHEMISTRY

作者: Isaiah Shavitt

DOI: 10.1016/B978-0-12-528540-7.50015-0

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摘要: ABSTRACT In its fifty years of existence quantum chemistry has had a far reaching impact on the understanding and development chemistry. earlier it mainly provided grossly simplified models in terms which chemical data could be interpreted correlated, but is last twenty years, with help computer, that been emerging as an increasingly reliable quantitative predictive tool. The further these capabilities strongly tied to continued progress computer technology. principal mathematical problem solution Schrodinger equation, partial differential equation elliptic type whose eigensolutions provide energy levels other properties molecular systems. size systems can handled satisfactory manner, obtainable accuracy, are severely limited by enormous computational very high dimensionality (3N, where N number electrons) complicated symmetry conditions. Quantum thus ever increasing demands for greater power. Its needs have included both “number crunching” extensive handling, contributed techniques algorithms useful fields. Working field research limiting factor power chemists anxious access all computer's resources, keenly interested efficient operation their programs. As sophisticated programmers, they apprehensive about operating policies system developments limit facilities, reduce control over program execution, encumber efficiency-robbing features.

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