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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...

Disgrifiad llawn

Wedi'i Gadw mewn:
Manylion Llyfryddiaeth
Prif Awduron: Gaus, Michael, Cui, Qiang, Elstner, Marcus
Fformat: Artigo
Iaith:Inglês
Cyhoeddwyd: 2012
Pynciau:
Mynediad Ar-lein: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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