Studies of Self-interaction Corrections in Density Functional Theory
The self-interaction error (SIE) in density functional theory (DFT) appears from the fact that the residual self-interaction in the Coulomb part and that in the exchange part do not cancel each other exactly. This error is responsible for the unphysical orbital energies of DFT and the failure to rep...
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| Format: | Doctoral Thesis |
| Language: | English |
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KTH, Teoretisk kemi
2008
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| Online Access: | http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-4740 http://nbn-resolving.de/urn:isbn:978-91-7178-964-8 |