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
β¦ LIBER β¦
Different strategies of approach to the problem of local defects in crystals
β Scribed by C Pisani
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 724 KB
- Volume
- 93
- Category
- Article
- ISSN
- 0022-2860
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This paper is the second of a series to illustrate the characteristics of EMBED, a computer program for the ab-initio Hartree-Fock study of defects in crystals. The subjects are the energy-dependent coupling matrices M(e), which are a key quantity of the perturbed-cluster theory, since they are used