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Treatment of deviation from symmetry using generalized perturbation theory

✍ Scribed by H. Friedmann; U. Landman

Publisher
Elsevier Science
Year
1967
Tongue
English
Weight
216 KB
Volume
1
Category
Article
ISSN
0009-2614

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✦ Synopsis

A partitioning technique is developed according to which the Hamiltonian is split into an unperturbed part, which is totally symmetrica with respect to a chosen group of symmetry operations and a symmetry-breaking perturbation coupling the states of different symmetries. Various consequences. applications, and extensions of this method are discussed. Take a complete and orthonormal set of wave functions which form the basis for the representations of a group G. This group is composed of operations which do not necessarily leave the exact Kamilto-

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This paper is the third of a series to illustrate the characteristics of EMBED, a computer program for the ab-initio Hartree-Fock study of defects in crystals. We describe here the algorithms which allow the symmetry of the imperfect crystal to be identified, and exploited thoroughly. Much of the di