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On the removal of the exchange singularity in extended systems
Author(s) -
Aissing Gerrard,
Monkhorst Hendrik J.
Publication year - 1993
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.560480811
Subject(s) - singularity , homogeneous , ab initio , ring (chemistry) , electronic correlation , physics , electron , statistical physics , chemistry , quantum mechanics , mathematics , mathematical analysis , organic chemistry
A serious problem in the ab‐initio Hartree–Fock calculation for extended systems is a singularity in the exchange contribution to the band energies (the “exchange pathology”). In the homogeneous electron gas this pathology is exactly cancelled by the correlation contribution arising from the sum of all time‐ordered ring diagrams ( RPA approximation). In this article we show that this cancellation is more general and does also occur in periodically extended systems. © 1993 John Wiley & Sons, Inc.