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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.
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| Authors: |
Raczkowski, D.;
Canning, A.;
Wang, L. W.
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| Publication Date: | 2001 Sep 15 |
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| OSTI Identifier: | 40277601 |
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| Report Number(s): | LBNL-49050 |
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| DOE Contract Number: | AC03-76SF00098 |
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| Resource Type: | Journal Article |
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| 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 |
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| Research Org: | Lawrence Berkeley National Laboratory |
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| Sponsoring Org: | (US) |
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| Country of Publication: | United States |
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| Language: | English |
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| Format: | Size: page(s) 121101-121101-4 |
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| Other Number(s): | Journal ID: ISSN 0163-1829; TRN: US0110148 |
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| Subject: | 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; CHARGE DENSITY; CONVERGENCE; FUNCTIONALS; RESPONSE FUNCTIONS |
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| Publisher: | The American Physical Society |
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| Update Date: | 2009 Dec 17 |
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