[DFTB-Plus-User] DFTB+ on Android

Alan Liška alan.liska at jh-inst.cas.cz
Tue Jul 25 20:18:27 CEST 2023 

Dear DFTB+ developers,

me and my friend Veronika Ruzickova focus at porting professional 
open-source chemistry codes to Android. Recently, we have published 2 
new free apps:

PHREEQC plus
https://play.google.com/store/apps/details?id=cz.p
https://github.com/alanliska/PHREEQC-plus
DFTB+
https://play.google.com/store/apps/details?id=cz.jh.dftb
https://github.com/alanliska/DFTB

where we utilized the DFTB+ main program binary, the other binaries 
resulting from the standard compilation, the original DFTB+ manual, 
MODES manual and DFTB+ recipes (as the documentation). Because the 
installation package that we distribute is intended for fully offline 
work (also for case of reinstallation), we packed inside also all the 
Slater-Koster files from your site 
https://dftb.org/parameters/download/all-sk-files.
Inside of each app as well as in the individual package descriptions, we 
cited your software as follows:

  * DFTB+
  Authors: B. Hourahine, B. Aradi, V. Blum, F. Bonafé, A. Buccheri, C. 
Camacho, C. Cevallos, M. Y. Deshaye, T. Dumitrică, A. Dominguez, S. 
Ehlert, M. Elstner, T. van der Heide, J. Hermann, S. Irle, J. J. Kranz, 
C. Köhler, T. Kowalczyk, T. Kubař, I. S. Lee, V. Lutsker, R. J. Maurer, 
S. K. Min, I. Mitchell, C. Negre, T. A. Niehaus, A. M. N. Niklasson, A. 
J. Page, A. Pecchia, G. Penazzi, M. P. Persson, J. Řezáč, C. G. Sánchez, 
M. Sternberg, M. Stöhr, F. Stuckenberg, A. Tkatchenko, V. W.-z. Yu, T. 
Frauenheim
  Ref.: DFTB+, a software package for efficient approximate density 
functional theory based atomistic simulations; J. Chem. Phys. 152, 
124101 (2020).
  -DFTB+ code: B. Aradi, B. Hourahine, and Th. Frauenheim. DFTB+, a 
sparse matrix-based implementation of the DFTB method. J. Phys. Chem. A, 
111(26):5678, 2007. 65, 131.
  -non-SCC DFTB: D. Porezag, T. Frauenheim, T. Köhler, G. Seifert, and R. 
Kaschner. Construction of tightbinding-like potentials on the basis of 
density-functional theory: Application to carbon. Phys. Rev. B, 
51:12947, 1995. 131.
                 G. Seifert, D. Porezag, and T. Frauenheim. Calculations 
of molecules, clusters, and solids with a simplified LCAO-DFT-LDA 
scheme. Int. J. Quant. Chem., 58:185, 1996. 131.
  -SCC DFTB: 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 simulations of complex 
materials properties. Phys. Rev. B, 58:7260, 1998. 54, 131.
  -Collinear spin polarization: C. Köhler, G. Seifert, and T. Frauenheim. 
Density-functional based calculations for Fe(n),(n<=32). Chem. Phys., 
309:23, 2005. 131.
  -Non-collinear spin polarization, Spin orbit coupling: C. Köhler, T. 
Frauenheim, B. Hourahine, G. Seifert, and M. Sternberg. Treatment of 
collinear and noncollinear electron spin within an approximate density 
functional based method. J. Phys. Chem. A, 111(26):5622, 2007. 131.
  -QM/MM coupling (external charges): Q. Cui, M. Elstner, T. Frauenheim, 
E. Kaxiras, and M. Karplus. Combined self-consistent charge density 
functional tight-binding (SCC-DFTB) and CHARMM. J. Phys. Chem. B, 
105:569, 2001. 131.
                                      W. Han, M. Elstner, K. J. Jalkanen, 
T. Frauenheim, and S. Suhai. Hybrid SCC-DFTB/molecular mechanical 
studies of H-bonded systems and of N-acetyl-(L-Ala)n-N’-Methylamide 
helices in water solution. Int. J. Quant. Chem., 78:459, 2000. 131.
  -Van der Waals interaction (dispersion): M. Elstner, P. Hobza, T. 
Frauenheim, S. Suhai, and E. Kaxiras. Hydrogen bonding and stacking 
interactions of nucleic acid base pairs: a density-functional-theory 
based treatment. J. Chem. Phys., 114:5149, 2001. 45, 46, 47, 123, 131.
  -DFTB+U: B. Hourahine, S. Sanna, B. Aradi, C. Köhler, T. Niehaus, and 
Th. Frauenheim. Self-interaction and strong correlation in DFTB. J. 
Phys. Chem. A, 111(26):5671, 2007. 42, 131.
  -3rd order corrections: Y. Yang, H. Yu, D. York, Q. Cui, and M. 
Elstner. Extension of the self-consistent-charge density-functional 
tight-binding method: Third-order expansion of the density functional 
theory total energy and introduction of a modified effective coulomb 
interaction. J. Phys. Chem. A, 111:10861, 2007. 49, 50, 131.
  -Linear response TD-DFTB: 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. 59, 131.
  Source code: https://github.com/dftbplus/dftbplus
  License: GNU Lesser General Public License v3
  Slater-Koster files: Creative Commons Attribution-ShareAlike 4.0 
International license (for authors and references to individual sets, 
please see the License/LICENSING TERMS-SLATER-KOSTER-FILES, or check 
their homepage https://dftb.org/parameters/download/all-sk-files). For 
easier work in the mobile devices, all the Slater-Koster files are 
merged in one folder 'sk_files' and their type is distinguished in the 
name of the middle-separator, e.g. '-3ob-', '-mio-' etc. Please be aware 
that in any case of using the results for publication purposes, the 
authors and their works specified in the corresponding Slater-Koster 
file set have to be cited properly. The license permits use of their 
work only under the condition that their proper citing is enforced.
  Recipes: This work is licensed under the Creative Commons 
Attribution-ShareAlike 4.0 International (CC BY-SA 4.0) To view a copy 
of this license, visit http://creativecommons.org/licenses/by-sa/4.0/ or 
send a letter to Creative Commons, PO Box 1866, Mountain View, CA 94042, 
USA.

  * DFTD4
  Authors: Eike Caldeweyher, Christoph Bannwarth, Stefan Grimme, 
Sebastian Ehlert, Andreas Hansen, Hagen Neugebauer, Sebastian Spicher, 
Jan-Michael Mewes
  Ref.: Eike Caldeweyher, Christoph Bannwarth and Stefan Grimme, J. Chem. 
Phys., 2017, 147, 034112. DOI: 10.1063/1.4993215
        Eike Caldeweyher, Sebastian Ehlert, Andreas Hansen, Hagen 
Neugebauer, Sebastian Spicher, Christoph Bannwarth and Stefan Grimme, J. 
Chem Phys, 2019, 150, 154122. DOI: 10.1063/1.5090222 chemrxiv: 
10.26434/chemrxiv.7430216
        Eike Caldeweyher, Jan-Michael Mewes, Sebastian Ehlert and Stefan 
Grimme, Phys. Chem. Chem. Phys., 2020, 22, 8499-8512. DOI: 
10.1039/D0CP00502A chemrxiv: 10.26434/chemrxiv.10299428
  Source code: https://github.com/dftd4/dftd4
  License: GNU GPL v3 and GNU LGPL v3

  * GBSA parameters
  Authors/contributors: please see XTB for authors and references
  Source code: https://github.com/grimme-lab/gbsa-parameters
  License: Attribution-ShareAlike 4.0 International

  * MCTC-LIB
  Authors/contributors: Sebastian Ehlert, Eisuke Kawashima, Marcel Stahn, 
Kjell Jorner and others (please see the source code page)
  Source code: https://github.com/grimme-lab/mctc-lib
  License: Apache v2

  * MSTORE
  Authors/contributors: Sebastian Ehlert, Kjell Jorner, Eisuke Kawashima
  Source code: https://github.com/grimme-lab/mstore
  License: Apache v2

  * MULTICHARGE
  Authors/contributors: Sebastian Ehlert, Eisuke Kawashima, Daniel 
Mejia-Rodriguez, Kjell Jorner
  Source code: https://github.com/grimme-lab/multicharge
  License: Apache v2

  * S-DFTD3
  Authors/contributors: Sebastian Ehlert, Robert Cohn, Eisuke Kawashima, 
Shirong Wang, Kjell Jorner and others (please see the source code page)
  Ref.: S. Grimme, J. Antony, S. Ehrlich and H. Krieg J. Chem. Phys, 132 
(2010), 154104.
        S. Grimme, S. Ehrlich and L. Goerigk J. Comput. Chem, 32 (2011), 
1456-1465.
  Source code: https://github.com/dftd3/simple-dftd3
  License: GNU GPL v3 and GNU LGPL v3

  * TBLITE
  Authors/contributors: Sebastian Ehlert, Daniel Mejia-Rodriguez, Marvin 
Friede, Zeyuan Tang, Hagen Neugebauer, Konstantin Karandashev and others 
(please see the source code page)
  Source code: https://github.com/tblite/tblite
  License: GNU GPL v3 and GNU LGPL v3

  * TEST-DRIVE
  Authors/contributors: Sebastian Ehlert, Jeremie Vandenplas, Christopher 
Howard
  Source code: https://github.com/fortran-lang/test-drive
  License: Apache v2, MIT

  * TOML-F
  Authors/contributors: Sebastian Ehlert, Robert Cohn, Bálint Aradi, 
Asdrubal Lozada-Blanco, Rohit Goswami, Ben Hourahine, Emily Kahl, Daniel 
Mejia-Rodriguez, Kjell Jorner
  Source code: https://github.com/toml-f/toml-f
  License: Apache v2, MIT

Is such kind of citations OK? Or should we add something more? Please 
let me know if you would like to enhance any reference, or specify the 
citation in a more detailed way.

Concerning the included Slater-Koster parameter files, we added there a 
general statement:

IMPORTANT! Although this app is composed of open-source codes and 
resources, licenses for some components require the users to cite the 
original references when publishing the results (e.g. the included 
Slater-Koster files). Please check all the licensing information under 
the License button and also in the following list.
All the users of our app comply by downloading, installing and using it 
with all the licensing conditions of the individual software components 
and take the responsibility for keeping them.


Thank you in advance for reply.

Sincerely,

Alan

-- 
RNDr. Alan Liška, Ph.D.
Ústav fyzikální chemie J. Heyrovského AV ČR, v.v.i. / J. Heyrovský 
Institute of Physical Chemistry of the CAS, v.v.i.
Dolejškova 3/2155, 18223 Praha 8
Česká republika / Czech Republic

More information about the DFTB-Plus-User mailing list