Bibliographic Citation
| Document | For copies of Journal Articles, please contact the Publisher or your local public or university library and refer to the information in the Resource Relation field. For copies of other documents, please see the Availability, Publisher, Research Organization, Resource Relation and/or Author (affiliation information) fields and/or Document Availability. |
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| DOI | 10.1103/PhysRevB.64.121101 |
| Title | Thomas-Fermi charge mixing for obtaining self-consistency in density functional calculations |
| Creator/Author | Raczkowski, D. ; Canning, A. ; Wang, L. W. |
| Publication Date | 2001 Sep 15 |
| OSTI Identifier | OSTI ID: 40277601 |
| Report Number(s) | LBNL-49050 |
| DOE Contract Number | AC03-76SF00098 |
| Other Number(s) | Journal ID: ISSN 0163-1829; TRN: IM200111%%768 |
| 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) |
| Subject | 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; CHARGE DENSITY; CONVERGENCE; FUNCTIONALS; RESPONSE FUNCTIONS |
| Description/Abstract | 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. |
| Publisher | The American Physical Society |
| Country of Publication | United States |
| Language | English |
| Format | Medium: X; Size: page(s) 121101-121101-4 |
| System Entry Date | 2008 Oct 09 |
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Last Updated: 11/19/2009