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Dual-basis orthonormality-constrained variation method

✍ Scribed by Susumu Narita; Y. J. I'haya


Publisher
John Wiley and Sons
Year
1974
Tongue
English
Weight
432 KB
Volume
8
Category
Article
ISSN
0020-7608

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✦ Synopsis


Abstract

The method of orthonormality‐constrained variation is extended using a dual‐basis set instead of a single orthonormal basis. The complete and the partial variation methods are discussed and applied to electronic systems. It is found that the present formulation leads to the most general equation in the coupling operator method.


πŸ“œ SIMILAR VOLUMES


Method of the orthonormality-constrained
✍ Tetsuo Morikawa πŸ“‚ Article πŸ“… 1972 πŸ› Elsevier Science 🌐 English βš– 205 KB

A method for carrying out the variation subject to the orthonormality conditions is described, which is an alternative to the method of Lagrange multipliers used for the derivation of the Hartee-Fock equations An application to some types of atomic and molecclar systems is also described.

Maximum and minimum overlap, localized,
✍ Tetsuo Morikawa; Y. J. I'haya πŸ“‚ Article πŸ“… 1978 πŸ› John Wiley and Sons 🌐 English βš– 359 KB

## Abstract It is shown that application of the orthonormality‐constrained variation method to the absolute squares of three kinds of overlap integrals leads to eigenvalue equations and of which the eigenvectors belonging to maximum (minimum) eigenvalues are the maximum (minimum) overlap, localized

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A method is derived for constraining the correlation function in a Jastrow variational calculation which permits the truncation of the cluster expansion after two-body terms, and which permits exact minimization of the two-body cluster by functional variation. This method is compared with one previo

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## Abstract A new method is presented for the variational calculation of a set of vectors under the condition that the metric of the vectors remains unchanged through the process of variation. Application of this method to typical measures (energy, overlap, distance, etc.) in quantum chemistry give