References
**********


Slater-Koster based DFTB
========================


General Description
-------------------

D. Porezag, T. Frauenheim, T. Köhler, G. Seifert, R. Kaschner,
*Construction of tight-binding-like potentials on the basis of
density-functional theory: Application to carbon*, Phys. Rev. B 51,
12947-12957 (1995)

G. Seifert, D. Porezag, T. Frauenheim, *Calculations of molecules,
clusters, and solids with a simplified LCAO-DFT-LDA scheme*, Int. J.
Quantum Chem. 58, 185-192 (1996)

M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, T.
Frauenheim, S. Suhai, and G. Seifert,  *Self-consistent charge density
functional tight-binding method for simulation of complex material
properties*,  Physical Review B  58, 7260 (1998)

T. Frauenheim, G. Seifert, M. Elstner, Z. Hajnal, G. Jungnickel, D.
Porezag, S. Suhai, and R. Scholz,  *A self-consistent charge density-
functional based tight-binding method for predictive materials
simulations in physics, chemistry and biology*,  Physica Status Solidi
(b) 217, 41 (2000)

M. Elstner, T. Frauenheim, E. Kaxiras, G. Seifert, and S. Suhai,  *A
self-consistent charge density-functional based tight-binding scheme
for large biomolecules*,  Physica Status Solidi (b)  217, 357 (2000)

C. Koehler, G. Seifert, U. Gerstmann, M. Elstner, H. Overhof, and T.
Frauenheim,  *Approximate density-functional calculations of spin
densities in large molecular systems and complex solids*,  Physical
Chemistry Chemical Physics  3, 5109 (2001)

T. Frauenheim, G. Seifert, M. Elstner, T. Niehaus, C. Kohler, M.
Armkreutz, M. Sternberg, Z. Hajnal, A. di Carlo, and S. Suhai,
*Atomistic Simulations of complex materials: ground and excited state
properties*,  Journal of Physics: Condensed Matter 14, 3015 (2002)

M. Gaus, Q. Cui, and M. Elstner, *DFTB3: Extension of the Self-
Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)*,
Journal of Chemical Theory and Computation 7, 931 (2011)

T. A. Niehaus, S. Suhai, F. Della Sala, P. Lugli, M. Elstner, G.
Seifert, and Th. Frauenheim, *Tight-binding approach to time-dependent
density-functional response theory*, Phys. Rev. B 63, 085108 (2001)

D. Heringer, T. A. Niehaus, M. Wanko, Th. Frauenheim, *Analytical
excited state forces for the time-dependent density-functional tight-
binding method*, J. Comput. Chem., 28: 2589-2601


Parameter sets
--------------


QUASINANO2013.1
~~~~~~~~~~~~~~~

The DFTB parameter files in $AMSHOME/atomicdata/DFTB/QUASINANO2013.1
are distributed with the AMS package. These are parameters only for
the electronic part of the DFTB method that covers almost the complete
periodic table (no f-elements). No forces can be calculated. These
parameters can be used in TD-DFTB calculations, for example.

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)


QUASINANO2015
-------------

The DFTB parameter files in $AMSHOME/atomicdata/DFTB/QUASINANO2015 are
distributed with the AMS package. The QUASINANO2015 parameter set
extends the QUASINANO2013.1 parameter set, and includes terms that are
needed to compute the total energy and its gradient.

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)


Dresden
-------

The DFTB parameter files in $AMSHOME/atomicdata/DFTB/Dresden are
distributed with the AMS package. For more detailed information, see
also the README file in the directory
$AMSHOME/atomicdata/DFTB/Dresden.

General reference for the construction of all integral tables in
$AMSHOME/atomicdata/DFTB/Dresden: J. Frenzel, A. F. Oliveira, N.
Jardillier, T. Heine, and 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.

For construction and application of integral tables for Al-O-H: J.
Frenzel, A. F. Oliveira, H. A. Duarte, T. Heine, and G. Seifert,
*Structural and electronic properties of bulk gibbsite and gibbsite,
surfaces*,  Zeitschrift fr Anorganische und Allgemeine Chemie 631,
1267 (2005)

For construction and application of integral tables for Al-Si-O-H: L.
Guimares, A. N. Enyashin, J. Frenzel, T. Heine, H. A. Duarte, and G.
Seifert,  *Imogolite Nanotubes: Stability, electronic and mechanical
properties*,  Nano 1, 362 (2007)

For construction and application of integral tables for Al-O-P-C-H: R.
Luschtinetz, A. F. Oliveira, J. Frenzel, J. Joswig, G. Seifert, and H.
A. Duarte, *Adsorption of phosphonic and ethylphosphonic acid on
aluminum oxide surfaces*,  Surface Science 602, 1347 (2008)

For construction and application of integral tables for Ti-O-P-C-H: R.
Luschtinetz, J. Frenzel, T. Milek, and G. Seifert, *Adsorption of
phosphonic acid at the TiO2 anatase (101) and rutile (110) surface*,
Journal of Physical Chemistry C 113, 5730 (2009)


DFTB.org
--------

For detailed information, please visit the official DFTB website:
www.dftb.org. Detailed references of each specific parameter set are
available in the corresponding *metainfo.yaml* file.


Extended tight-binding (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


External programs and Libraries
===============================

Third-party software used in the 2026.1 version of the Amsterdam
Modeling Suite can be found in the file titled "third-party-
software.txt" in the root of your AMS installation.
