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Self‐consistent second‐order screening in many‐body theory
Author(s) -
Van doren V. E.,
Van camp P. E.,
Straub G.
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560510606
Subject(s) - pseudopotential , perturbation theory (quantum mechanics) , simple (philosophy) , order (exchange) , electron , density functional theory , physics , charge (physics) , quantum mechanics , dielectric function , condensed matter physics , dielectric , chemistry , philosophy , epistemology , finance , economics
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 ρ 1/3 cause difficulties in the electron–electron dielectric function. © 1994 John Wiley & Sons, Inc.