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DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB)
The self-consistent-charge density-functional tight-binding method (SCC-DFTB) is an approximate quantum chemical method derived from density functional theory (DFT) based on a second-order expansion of the DFT total energy around a reference density. In the present study we combine earlier extension...
Gorde:
| Egile Nagusiak: | , , |
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| Formatua: | Artigo |
| Hizkuntza: | Inglês |
| Argitaratua: |
2012
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| Gaiak: | |
| Sarrera elektronikoa: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3509502/ https://ncbi.nlm.nih.gov/pubmed/23204947 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct100684s |
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