The Importance of being consistent
| Autor: | Wasserman, Adam, Nafziger, Jonathan, Jiang, Kaili, Kim, Min-Cheol, Sim, Eunji, Burke, Kieron |
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| Rok vydání: | 2016 |
| Předmět: | |
| Druh dokumentu: | Working Paper |
| DOI: | 10.1146/annurev-physchem-052516-044957 |
| Popis: | We review the role of self-consistency in density functional theory. We apply a recent analysis to both Kohn-Sham and orbital-free DFT, as well as to Partition-DFT, which generalizes all aspects of standard DFT. In each case, the analysis distinguishes between errors in approximate functionals versus errors in the self-consistent density. This yields insights into the origins of many errors in DFT calculations, especially those often attributed to self-interaction or delocalization error. In many classes of problems, errors can be substantially reduced by using `better' densities. We review the history of these approaches, many of their applications, and give simple pedagogical examples. Comment: submitted for publication to the Annual Review of Physical Chemistry |
| Databáze: | arXiv |
| Externí odkaz: |
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