Ontology highlight
ABSTRACT:
SUBMITTER: Gaus M
PROVIDER: S-EPMC3509502 | biostudies-literature | 2012 Apr
REPOSITORIES: biostudies-literature
Gaus Michael M Cui Qiang Q Elstner Marcus M
Journal of chemical theory and computation 20120401 4
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 extensions and improve them consistently with, first, an improved Coulomb interaction between atomic partial charges, and second, the complete third-order expansion of the DFT total energy. These modifications ...[more]