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Title: Thomas-Fermi charge mixing for obtaining self-consistency in density functional calculations

Thomas-Fermi charge mixing for obtaining self-consistency in density functional calculations We present a method for charge mixing in self-consistent density functional calculations which uses the Thomas-Fermi-von Weizsaecker equation to solve implicitly for the charge density response function to the potential. This approach has significant improvements over existing methods, particularly for inhomogeneous systems with large unit cells which commonly suffer from poor convergence due to charge sloshing.
Authors: ; ;
Publication Date:
OSTI Identifier:OSTI ID: 40277601
Report Number(s):LBNL-49050
Journal ID: ISSN 0163-1829; TRN: US0110148
DOE Contract Number:AC03-76SF00098
Resource Type:Journal Article
Resource Relation:Journal Name: Physical Review B; Journal Volume: 64; Journal Issue: 12; Other Information: DOI: 10.1103/PhysRevB.64.121101; Othernumber: PRBMDO000064000012121101000001; R08136PRB; PBD: 15 Sep 2001
Research Org:Lawrence Berkeley National Laboratory
Sponsoring Org:(US)
Country of Publication:United States
Language:English
Subject: 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; CHARGE DENSITY; CONVERGENCE; FUNCTIONALS; RESPONSE FUNCTIONS