Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction
The band-gap problem and other systematic failures of approximate exchange-correlation functionals are explained from an analysis of total energy for fractional charges. The deviation from the correct intrinsic linear behavior in finite systems leads to delocalization and localization errors in larg...
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| Published in: | Physical review letters Vol. 100; no. 14; p. 146401 |
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| Main Authors: | , , |
| Format: | Journal Article |
| Language: | English |
| Published: |
United States
11.04.2008
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| ISSN: | 0031-9007, 1079-7114 |
| Online Access: | Get full text |
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