Required citations
******************

When you publish results in the scientific literature that were
obtained with programs in 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 if you have used them.


General references
==================

For calculations with the Density Functional Tight Binding (DFTB)
engine:
   AMS DFTB 2026.1, SCM, Theoretical Chemistry, Vrije Universiteit,
   Amsterdam, The Netherlands, https://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
