Required Citations
******************

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

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


General References
==================

For calculations with the periodic structures BAND program, version
2025.1:

1. G. te Velde and E.J. Baerends,  *Precise density-functional method
   for periodic structures*,  Physical Review B 44, 7888 (1991).

2. BAND 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: P.H.T.
   Philipsen, G. te Velde, E.J. Baerends, J.A. Berger, P.L. de Boeij,
   M. Franchini, J.A. Groeneveld, E.S. Kadantsev, R. Klooster, F.
   Kootstra, M.C.W.M. Pols, P. Romaniello, M. Raupach, D.G. Skachkov,
   J.G. Snijders, C.J.O. Verzijl, J.A. Celis Gil, J. M. Thijssen, G.
   Wiesenekker, C. A. Peeples, G. Schreckenbach, T. Ziegler.

**Note:** if you have used a modified (by yourself, for instance)
version of the code, you should mention in the citation that a
modified version has been used.


Feature References
==================

Lead
   See key references above, for all work with BAND

Suggested
   G. Wiesenekker, G. te Velde and E.J. Baerends,  *Analytic quadratic
   integration over the two-dimensional Brillouin zone*,  Journal of
   Physics C: Solid State Physics 21, 4263 (1988).

   G. Wiesenekker and E.J. Baerends,  *Quadratic integration over the
   three-dimensional Brillouin zone*,  Journal of Physics: Condensed
   Matter 3, 6721 (1991).

   M. Franchini, P.H.T. Philipsen, L. Visscher, *The Becke Fuzzy Cells
   Integration Scheme in the Amsterdam Density Functional Program
   Suite*,  Journal of Computational Chemistry 34, 1818 (2013).

   M. Franchini, P.H.T. Philipsen, E. van Lenthe, L. Visscher,
   *Accurate Coulomb Potentials for Periodic and Molecular Systems
   through Density Fitting*,  Journal of Chemical Theory and
   Computation 10, 1994 (2014).


Geometry optimization
---------------------

Lead
   E.S. Kadantsev, R. Klooster. P.L. de Boeij and T. Ziegler,   *The
   Formulation and Implementation of Analytic Energy Gradients for
   Periodic Density Functional Calculations with STO/NAO Bloch Basis
   Set*,  Molecular Physics 105, 2583 (2007).


TDDFT
-----

Lead
   F.  Kootstra, P.L. de Boeij and J.G. Snijders,  *Efficient real-
   space approach to time-dependent density functional theory for the
   dielectric response of nonmetallic crystals*,  Journal of Chemical
   Physics 112, 6517 (2000).

   P.  Romaniello and P.L. de Boeij,  *Time-dependent current-density-
   functional theory for the metallic response of solids*,  Physical
   Review B 71, 155108 (2005).

Main applications
   F. Kootstra, P.L. de Boeij, and J.G. Snijders,  *Application of
   time-dependent density-functional theory to the dielectric function
   of various nonmetallic crystals*,  Physical Review B 62, 7071
   (2000).

   P. Romaniello, P.L. de Boeij, F. Carbone, and D. van der Marel,
   *Optical properties of bcc transition metals in the range 0 - 40
   eV*,  Physical Review B 73,  075115 (2006).

Suggested book references
   F. Kootstra,  Ph.D. thesis, Rijksuniversiteit Groningen, Groningen
   (2001).

   P. Romaniello,  Ph.D. thesis, Rijksuniversiteit Groningen,
   Groningen (2006).

   A. Berger,  Ph.D. thesis, Rijksuniversiteit Groningen, Groningen
   (2006).


Relativistic TDDFT
------------------

Lead
   P. Romaniello and P.L. de Boeij,  *Relativistic two-component
   formulation of time-dependent current-density functional theory:
   Application to the linear response of solids*,  Journal of Chemical
   Physics 127, 174111 (2007).


Vignale Kohn
------------

Lead
   J.A. Berger, P.L. de Boeij and R. van Leeuwen,  *Analysis of the
   viscoelastic coefficients in the Vignale-Kohn functional: The cases
   of one- and three-dimensional polyacetylene*,  Physical Review B
   71, 155104 (2005).

Applications
   J.A. Berger, P. Romaniello, R. van Leeuwen and P.L. de Boeij,
   *Performance of the Vignale-Kohn functional in the linear response
   of metals*,  Physical Review B 74, 245117 (2006).

   J.A. Berger, P.L. de Boeij, and R. van Leeuwen,  *Analysis of the
   Vignale-Kohn current functional in the calculation of the optical
   spectra of semiconductors*,  Physical Review B 75, 35116 (2007).


NMR
---

Lead
   D. Skachkov, M. Krykunov, E. Kadantsev, and T. Ziegler,  *The
   Calculation of NMR Chemical Shifts in Periodic Systems Based on
   Gauge Including Atomic Orbitals and Density Functional Theory*,
   Journal of Chemical Theory and Computation  6, 1650 (2010)

   D. Skachkov, M. Krykunov, and T. Ziegler, *An improved scheme for
   the calculation of NMR chemical shifts in periodic systems based on
   gauge including atomic orbitals and density functional theory*,
   Canadian Journal of Chemistry 89, 1150 (2011).


ESR
---

A-tensor: Nuclear magnetic dipole hyperfine interaction
   E.S. Kadantsev and T. Ziegler, *Implementation of a Density
   Functional Theory-Based Method for the Calculation of the Hyperfine
   A-tensor in Periodic Systems with the Use of Numerical and Slater
   Type Atomic Orbitals: Application to Paramagnetic Defects*,
   Journal of Physical Chemistry A 112, 4521 (2008).

G-tensor: Zeeman interaction
   E.S. Kadantsev and T. Ziegler, *Implementation of a DFT Based
   Method for the Calculation of Zeeman g-tensor in Periodic Systems
   with the use of Numerical and Slater Type Atomic Orbitals*,
   Journal of Physical Chemistry A  113, 1327 (2009).


NEGF
----

Lead
   3. 10. O. Verzijl and J. M. Thijssen *DFT-Based Molecular Transport
          Implementation in ADF/BAND*, J. Phys. Chem. C, 2012, 116
          (46), pp 24393–24412.


Electron energy density
-----------------------

Lead
   Stefano Racioppi and Martin Rahm,   *In-Situ Electronegativity and
   the Bridging of Chemical Bonding Concepts*,  Chemistry – A European
   Journal 72 18156-18167 (2021).

   Stefano Racioppi, Per Hyldgaar and Martin Rahm,   *Quantifying
   Atomic Volume, Partial Charge, and Electronegativity in Condensed
   Phases*,  The Journal of Physical Chemistry C 128.9 (2024): 4009.


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.
