DFT in a nutshell |
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| Authors: | Kieron Burke Lucas O Wagner |
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| Institution: | 1. Department of Chemistry, University of California, Irvine, California 92697;2. Department of Physics, University of California, Irvine, California 92697 |
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| Abstract: | The purpose of this short essay is to introduce students and other newcomers to the basic ideas and uses of modern electronic density functional theory, including what kinds of approximations are in current use, and how well they work (or not). The complete newcomer should find it orients them well, while even longtime users and aficionados might find something new outside their area. Important questions varying in difficulty and effort are posed in the text, and are answered in the Supporting Information. © 2012 Wiley Periodicals, Inc. |
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| Keywords: | density functional theory electronic structure local density approximation |
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