ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
Self-consistent screening arises in all many-body problems where one-particle equations containing functionals of the solutions are considered. In the theory of simple metals, e.g., these one-particle equations are usually solved to second-order perturbation in the crystal pseudopotential and to first order in the screening. However, higher-order screening terms have a sizable effect on the form factors, the electron charge density, and the screened pseudopotential. The effects of second order are presented for the bcc simple metals Na and Ba. A nonlocal exchange-correlation potential has been used since local density approximations such as ρ1/3 cause difficulties in the electron-electron dielectric function. © 1994 John Wiley & Sons, Inc.
Zusätzliches Material:
2 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560510606
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