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Atomic and Molecular Calculations Made Easy and Very Accurate

Published under licence by IOP Publishing Ltd
, , Citation S P Goldman 1999 Phys. Scr. 1999 61 DOI 10.1238/Physica.Topical.083a00061

1402-4896/1999/T83/61

Abstract

A brief review of Configuration Interaction (CI) and Correlated calculations is given. New techniques are presented that enhance the precision of CI calculations by several orders of magnitude and match or surpass the best available correlated calculations. These new techniques are based on the uncoupling of all the multi-dimensional integrations typical of these calculations into products of very simple one-dimensional integrals. As a result, not only are the results much more accurate but also the calculations are extremely simple and the computations are numerically very stable.

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10.1238/Physica.Topical.083a00061