Required citations

When you publish results in the scientific literature that were obtained with programs of the package, you are required to include references to the program package with the appropriate release number, and a few key publications.

In addition to these general references, references to special features are mandatory, in case you have used them.

General references

For calculations with the Density Functional Tight Binding (DFTB) engine:

AMS DFTB 2024.2, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, http://www.scm.com. Optionally, you may add the following list of authors and contributors: R. Rüger, A. Yakovlev, P. Philipsen, S. Borini, P. Melix, A.F. Oliveira, M. Franchini, T. van Vuren, T. Soini, M. de Reus, M. Ghorbani Asl, T. Q. Teodoro, D. McCormack, S. Patchkovskii, T. Heine.

For TD-DFTB, cite:

R. Rüger, E. van Lenthe, Y. Lu, J. Frenzel, T. Heine, and L. Visscher, Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected Time-Dependent Density Functional Tight Binding, J. Chem. Theory Comp., 2015, 11 (1), pp 157-167.

For DFTB-NEGF, cite:

Mahdi Ghorbani-Asl Electronic transport through two-dimensional transition-metal chalcogenides, PhD Thesis (2014)

Parameter references

If you use one of the included parameter sets you must also add the proper reference for it.

QUASINANO2015

A.F. Oliveira, P. Philipsen, T. Heine. DFTB Parameters for the Periodic Table, Part 2: Energies and Energy Gradients from Hydrogen to Calcium, Journal of Chemical Theory and Computation 11 (11), pp 5209–5218 (2015)

QUASINANO2013.1

M. Wahiduzzaman, A.F. Oliveira, P.H.T. Philipsen, L. Zhechkov, E. van Lenthe, H.A. Witek, T. Heine, DFTB Parameters for the Periodic Table: Part 1, Electronic Structure, Journal of Chemical Theory and Computation 9, 4006 (2013)

Dresden (same origin as matsci-0-3 parameters in DFTB.org)

J. Frenzel, A. F. Oliveira, N. Jardillier, T. Heine, G. Seifert, Semi-relativistic, self-consistent charge Slater-Koster tables for density-functional based tight-binding (DFTB) for materials science simulations, TU-Dresden 2004-2009**

J. Frenzel, A. F. Oliveira, H. A. Duarte, T. Heine, G. Seifert, Structural and electronic properties of bulk gibbsite and gibbsite surfaces, Z. Anorg. Allg. Chem. 631, 1267-1271 (2005)

L. Guimaraes, A. N. Enyashin, J. Frenzel, T. Heine, H. A. Duarte, G. Seifert, Imogolite Nanotubes: Stability, electronic and mechanical properties, Nano 1, 362-368 (2007)

R. Luschtinetz, A. F. Oliveira, J. Frenzel, J. Joswig, G. Seifert, H. A. Duarte, Adsorption of phosphonic and ethylphosphonic acid on aluminum oxide surfaces, Surf. Sci. 602, 1347-1359 (2008)

R. Luschtinetz, J. Frenzel, T. Milek, G. Seifert Adsorption of phosphonic acid at the TiO2 anatase (101) and rutile (110) surface, J. Phys. Chem. C 113, 5730-5740 (2009)

DFTB.org

Required citations for the various DFTB.org parameter sets can be found on the official DFTB webpage: DFTB.org.

GFN1-xTB

S. Grimme, C. Bannwarth, P. Shushkov, A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1-86), J. Chem. Theory Comput., 2017, 13 (5), pp 1989–2009