Transferable integrals in a deformation-density approach to crystal orbital calculations. I

✍ Scribed by John Avery

• Publisher: John Wiley and Sons
• Year: 1979
• Tongue: English
• Weight: 499 KB
• Volume: 16
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560160607

✦ Synopsis

Abstract

In the usual ab initio method of calculating molecular orbitals, the number of integrals to be evaluated increases as M^4^, where M is the number of basis functions. In this paper, an alternative method is discussed, where the computation time increases much less violently with the number of basis functions. Matrix elements of the deformation potential are evaluated by Fourier transform methods, while matrix elements of the neutral‐atom potential are evaluated by means of transferable integrals. The transferable integrals (moments of the neutral‐atom potentials) can be evaluated once and for all and incorporated as input data in computer programs. In an appendix to the paper, a general expansion theorem is discussed. This theorem allows an arbitrary spherically symmetric function to be expanded about another center.