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Efficient generation of configuration interaction matrix elements

✍ Scribed by Ross W. Wetmore; Gerald A. Segal

Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
609 KB
Volume
36
Category
Article
ISSN
0009-2614

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✦ Synopsis

A method for the efficient generation of CI marris elements over spin eigenfunctions is presented. Practical application of the approach is iinited to configurations with about 10 open shells, but the algorithm results in the generation of more than 2200 mntris elementslsecond on nn Il3hi 370/158 computer including all overhead for a large matrix which contains 50% non-zero elements.

πŸ“œ SIMILAR VOLUMES

Matrix elements in configuration interac
Matrix elements in configuration interaction calculations
✍ Fukashi Sasaki πŸ“‚ Article πŸ“… 1974 πŸ› John Wiley and Sons 🌐 English βš– 492 KB

## Abstract A method is proposed for the calculation of matrix elements among various states of atoms. A set of tensor operators is the only entity in the formalism, and all formulas involve merely the vacuum expectation values of these tensor operators and the recoupling transformation coefficient

Configuration interaction matrix element
Configuration interaction matrix elements. I. Algebraic approach to the relationship between unitary group generators and permutations
✍ P. E. S. Wormer; J. Paldus πŸ“‚ Article πŸ“… 1979 πŸ› John Wiley and Sons 🌐 English βš– 715 KB

## Abstract Matrix elements of unitary group generators between spin‐adapted antisymmetric states are shown to be proportional to spin matrix elements of so‐called β€œline‐up” permutations. The proportionality factor is given explicitly as a simple function of the orbital occupation numbers. If one b

Configuration interaction matrix element
Configuration interaction matrix elements. II. Graphical approach to the relationship between unitary group generators and permutations
✍ J. Paldus; P. E. S. Wormer πŸ“‚ Article πŸ“… 1979 πŸ› John Wiley and Sons 🌐 English βš– 785 KB

## Abstract The explicit expressions for the matrix elements of unitary group generators between geminally antisymmetric spin‐adapted __N__‐electron configurations in terms of the orbital occupancies and spin factors, given as spin function matrix elements of appropriate orbital permutations, are d

Matrix elements of general configuration
Matrix elements of general configuration of nonorthogonalized orbitals in state with definite spin
✍ I. G. Kaplan; O. B. Rodimova πŸ“‚ Article πŸ“… 1973 πŸ› John Wiley and Sons 🌐 English βš– 758 KB

## Abstract The expressions for matrix elements of spin‐independent operators __F__ and __G__ with the use of Young operators are obtained in the case of arbitrary nonorthogonalized orbital configuration, including both singly and doubly filled orbitals and corresponding to the definite value of to