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Density functional tight-binding

Q Cui, M Elstner, Density functional tight binding: values of semi-empirical methods in an ab initio era, PCCP 16, 14368 (2014) – doi

A F Oliveira, G Seifert, T Heinec, H A Duarte, Density-Functional Based Tight-Binding: an Approximate DFT Method, J Braz Chem Soc 20, 1193 (2009)

P Koskinen, V Makinen, Density-functional tight-binding for beginners, CMS 47, 237 (2009)


Y Xu, R Friedman, W Wu, P Su, Understanding intermolecular interactions of large systems in ground state and excited state by using density functional based tight binding methods, JCP 154, 194106 (2021)

T Kubar, M Elstner, Coarse-grained time-dependent density functional simulation of charge transfer in complex systems: application to hole transfer in DNA, JPCB 114, 11221 (2010)

B Aradi, B Hourahine, T Frauenheim, DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method, JPCA 111, 5678 (2007) – DFTB+

M Elstner, The SCC-DFTB method and its application to biological systems, Theor Chem Acc 116, 316 (2006)

T Frauenheim, G Seifert, M Elstner, T Niehaus, C Kohler, M Amkreutz, M Sternberg, Z Hajnal, A D Carlo, S Suhai, Atomistic simulations of complex materials: ground-state and excited-state properties, JPC 14, 3015 (2002)

T A Niehaus, M Elstner, T Frauenheim, S Suhai, Application of an approximate density-functional method to sulfur containing compounds, CTC 541, 185 (2001)