Local coordinate systems are chosen for each quadruple of atoms relative to a four-center integral, in order to avoid linear combinations of orbitals when symmetry operations perform on an orbital. This choice can utilize the complete molecular symmetry to attain the optimal number of symmetry-uniqu
Shift operator matrix-size reduction through symmetry considerations
โ Scribed by J. Li; R.B. McQuistan
- Book ID
- 103894090
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 611 KB
- Volume
- 179
- Category
- Article
- ISSN
- 0378-4371
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โฆ Synopsis
Shift operator matrix-size reduction through symmetry considerations Keccived 6 April IYYI A method, based on symmetry considerations. is prcscntcd by which the size of the shift operator matrix appropriate to an M x x lattice with periodic boundary conditions (in the M-direction) can be reduced by a factor of M '. Since the computation time required to obtain the eigenvnlues of these matrices is ('[(lattice size)'], the reduction decreases the time necessary for such calculations hy approximately M i As an example of the utility of the method presented. we consider the thermodynamic propcrtics of a monolayer lattice gas system over the entire range of coverage and temperature. A comparison between calculation\ using the usual shift operator matrix and the symmetry-reduced shift operator matrix with analytic results (which arc restricted to H = I ) a1 critical point demonstrates the validity of the matrix-sire reduction techniques presented hew.
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