Thomas-Fermi charge mixing for obtaining self-consistency in density functional calculations
Journal Article
·
· Physical Review B
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.
- Research Organization:
- Lawrence Berkeley National Laboratory
- Sponsoring Organization:
- (US)
- DOE Contract Number:
- AC03-76SF00098
- OSTI ID:
- 40277601
- Report Number(s):
- LBNL-49050; TRN: US0110148
- Journal Information:
- Physical Review B, Vol. 64, Issue 12; Other Information: DOI: 10.1103/PhysRevB.64.121101; Othernumber: PRBMDO000064000012121101000001; R08136PRB; PBD: 15 Sep 2001; ISSN 0163-1829
- Publisher:
- The American Physical Society
- Country of Publication:
- United States
- Language:
- English
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