An Integral for Second-Order Multiple Scattering Perturbation Theory

✍ Scribed by Gary G. Hoffman

• Publisher: Elsevier Science
• Year: 1997
• Tongue: English
• Weight: 312 KB
• Volume: 130
• Category: Article
• ISSN: 0021-9991
• DOI: 10.1006/jcph.1996.5574

✦ Synopsis

This paper presents the closed form evaluation of a six-dimensional integral. The integral arises in the application to many-elec-same features as the one in Eq. ( 1) and the techniques tron systems of a multiple scattering perturbation expansion at presented here could be applied to the general higher order second order when formulated in fourier space. The resulting functerm. Although systematic evaluation of higher order tion can be used for the calculation of both the electron density and terms in a perturbative expansion is not expected to be the effective one-electron potential in an SCF calculation. The closed productive, there is another possible benefit of work in this form expression derived here greatly facilitates these calculations.

In addition, the evaluated integral can be used for the computation direction. A general formal expression could be derived of second-order corrections to the ''optimized Thomas-Fermi for the nth-order term and, after introducing a suitable theory.'' ᮊ 1997 Academic Press approximation, a rearrangement and summation to infinite order might be possible. It may be possible to obtain a highly accurate integral expression for the electron density 129