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Density Functional Tight Binding: values of semi-empirical methods in an ab initio era
Semi-empirical (SE) methods are derived from Hartree-Fock (HF) or Density Functional Theory (DFT) by neglect and approximation of electronic integrals. Thereby, parameters are introduced which have to be determined from reference calculations and/or by fitting to available experimental data. This le...
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| Vydáno v: | Phys Chem Chem Phys |
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| Hlavní autoři: | , |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
2014
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4836871/ https://ncbi.nlm.nih.gov/pubmed/24850383 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c4cp00908h |
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