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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)

G Dolgonos, A Boese, Adjusting dispersion parameters for the density-functional tight-binding description of molecular crystals, CPL 718, 7 (2019) – doi

M Mortazavi, J Brandenburg, R Maurer, A Tkatchenko, Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding, JPCL 9, 399 (2018) – doi

M Kubillus, T Kubar, M Gaus, J Rezac, M Elstner, Parameterization of the DFTB3 Method for Br, Ca, Cl, F, I, K, and Na in Organic and Biological Systems, JCTC 11, 332 (2015) – doi, 3OB-3, zip

J Brandenburg, S Grimme, Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB), JPCL 5, 1785 (2014) – doi

M Gaus, Q Cui, M Elstner, DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB), JCTC 7, 931 (2011) – doi, DFTB3, xls

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) – doi

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

L Zhechkov, T Heine, S Patchkovskii, G Seifert, H Duarte, An Efficient a Posteriori Treatment for Dispersion Interaction in Density-Functional-Based Tight Binding, JCTC 1, 841 (2005) – doi

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)

M Elstner, D Porezag, G Jungnickel, J Elsner, M Haugk, T Frauenheim, S Suhai, G Seifert, Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties, PRB 58, 7260 (1998) – doi