ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The representation matrices of the unitary group generators Ek1 are equivalent to the representation matrices of cyclic permutations (k, k ± l, …, l ∓ 1, l). A method is presented for simultaneous computation of matrices corresponding to all different generators at a cost of less than one multiplication per nonzero element. The number of operations necessary for calculation of individual matrices for single generators or for products of two generators is at most proportional to the number of matrix elements of the final matrix. This approach eliminates the need to store the representation matrices in CI calculations.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560270105
