Required Citations¶

General References¶

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

ADF DFTB 2016, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, http://www.scm.com Optionally, you may add the following list of authors and contributors: A. Yakovlev, P. Philipsen, S. Borini, R. Rüger, A. F. Oliveira, M. de Reus, M. Ghorbani Asl, 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.

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)

mio-0-1 from DFTB.org

For systems containing O, N, C, H: M. Elstner, D. Porezag, G. Jungnickel, J. Elstner, M. Haugk, Th. Frauenheim, S. Suhai, G. Seifert, Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties, Phys. Rev. B 58, 7260-7268 (1998)

For systems also containing S: T. A. Niehaus, M. Elstner, Th. Frauenheim, S. Suhai, Application of an approximate density-functional method to sulfur containing compounds, J. Mol. Struc. (THEOCHEM) 541, 185-194 (2001)

mio-1-1 from DFTB.org

For systems containing O, N, C, H: M. Elstner, D. Porezag, G. Jungnickel, J. Elstner, M. Haugk, Th. Frauenheim, S. Suhai, G. Seifert, Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties, Phys. Rev. B 58, 7260-7268 (1998)

For systems also containing S: T. A. Niehaus, M. Elstner, Th. Frauenheim, S. Suhai, Application of an approximate density-functional method to sulfur containing compounds, J. Mol. Struc. (THEOCHEM) 541, 185-194 (2001)

For systems also containing P: M. Gaus, Q. Cui, M. Elstner, DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB) J. Chem. Theory Comput. 7, 931-948 (2011)

chalc-0-1 from DFTB.org

Include the DFTB.org/mio-0-1 references and add for As-S-H containing systems the chalc_0_1 reference:

S.I. Simdyankin, S.R. Elliott, T.A. Niehaus, and T. Frauenheim, in Computational Modeling and Simulation of Materials III, vol. A, P. Vincenzini, A. Lami, F. Zerbetto,Eds.; Techna Group s.r.l., Faenza, Italy, 2004, pp. 149

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

The complete set: 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

For systems containing Al, O, and H: 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)

For systems containing Al, Si, O, and H: 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)

For systems containing Al, O, P, C, and H: 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)

For systems containing Ti, O, P, C, and H: 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)

For systems containing Ti, N, O, P, C, and H: A. Enyashin, J. Frenzel, S. Gemming, G. Seifert Adsorption of nucleotides on the rutile (110) surface, Int. J. Mat. Res. 101, 768-764 (2010)

For systems containing Cu-Si, Cu-O, Cu-H, Cu-Na, Na-H, Na-Si, Na-O: N. Jardillier, Ph.D. Thesis, Universite Montpellier II, Montpellier (2006)

miomod-hh-0-1 from DFTB.org

Modification of the DFTB.org/mio parameters for H-H potentials. Use appropriate mio references.

miomod-hn-0-1 from DFTB.org

Modification of the DFTB.org/mio parameters for N-H potentials. Use appropriate mio references and add for N-H:

A. Bondar, S. Fischer, J. C. Smith, M. Elstner, S. Suhai, Key Role of Electrostatic Interactions in Bacteriorhodopsin Proton Transfer, J. Am. Chem. Soc. 126, 14668-14677 (2004)

pbc-0-3 from DFTB.org

For systems containing Si: A. Sieck, Ph.D. Thesis, University of Paderborn, Paderborn (2000).

For systems containing Si and C: E. Rauls, R. Gutierrez, J. Elsner, Th. Frauenheim, Stoichiometric and non-stoichiometric (1010) and (1120) surfaces in 2H-SiC: a theoretical study, Sol. State Comm. 111, 459-464 (1999)

For systems containing Si and O: C. Koehler, Z. Hajnal, P. Deak, Th. Frauenheim, S. Suhai, Theoretical investigation of carbon defects and diffusion in alpha-quartz, Phys. Rev. B 64, 085333 (2001)

For systems containing F (and Si, O, N, C, H): C. Koehler, Th. Frauenheim, Molecular dynamics simulations of CFx (x = 2, 3) molecules at Si3N4 and SiO2 surfaces, Surf. Sci. 600, 453-460 (2003)

For systems containing F (and Si, O, N, C, H): C. Koehler, G. Seifert, Th. Frauenheim Density functional based calculations for Fe_n (n \(\leq\) 32), Chem. Phys. 309, 23-31 (2005)

tiorg-0-1 from DFTB.org

In addition to the mio set, cite: G. Dolgonos, B. Aradi, N. H. Moreira, T. Frauenheim, An Improved Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) Set of Parameters for Simulation of Bulk and Molecular Systems Involving Titanium, J. Chem. Theory Compt. 6, 266-278 (2010)

trans3d-0-1 from DFTB.org

In addition to the mio set, cite: G. Zheng, H. A. Witek, P. Bobadova-Parvanova, S. Irle, D. G. Musaev, R. Prabhakar, K. Morokuma, M. Lundberg, M. Elstner, C. Kohler, T. Frauenheim, Parameter Calibration of Transition-Metal Elements for the Spin-Polarized Self-Consistent-Charge Density-Functional Tight-Binding (DFTB) Method: Sc, Ti, Fe, Co, and Ni, J. Chem. Theory Compt. 4, 1349-1367 (2007)

znorg-0-1 from DFTB.org

In addition to the mio set, cite: N.H. Moreira, G. Dolgonos, B. Aradi, A. L. da Rosa, Th. Frauenheim, Toward an Accurate Density-Functional Tight-Binding Description of Zinc-Containing Compounds, J. Chem. Theory Compt. 4, 605-614 (2009)

3ob-1-1 from DFTB.org

For systems containing O, N, C, H: M. Gaus, A. Goez, M. Elstner Parametrization and Benchmark of DFTB3 for Organic Molecules J. Chem. Theory Comput 9, 338-354 (2013)

3ob-freq-1-1 from DFTB.org

Modified 3ob-parameters for vibrational frequencies: M. Gaus, A. Goez, M. Elstner Parametrization and Benchmark of DFTB3 for Organic Molecules J. Chem. Theory Comput 9, 338-354 (2013)

3ob-hhmod-1-1 from DFTB.org

Modified H-H for 3ob (for H2): M. Gaus, A. Goez, M. Elstner Parametrization and Benchmark of DFTB3 for Organic Molecules J. Chem. Theory Comput 9, 338-354 (2013)

3ob-nhmod-1-1 from DFTB.org

Modified N-H for 3ob (improves sp3-N proton affinities): M. Gaus, A. Goez, M. Elstner Parametrization and Benchmark of DFTB3 for Organic Molecules J. Chem. Theory Comput 9, 338-354 (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)

ThirdOrder

M. Elstner, D. Porezag, G. Jungnickel, J. Elstner, M. Haugk, Th. Frauenheim, S. Suhai, G. Seifert, Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties, Phys. Rev. B 58, 7260-7268 (1998)

T. A. Niehaus, M. Elstner, Th. Frauenheim, S. Suhai, Application of an approximate density-functional method to sulfur containing compounds, J. Mol. Struc. (THEOCHEM) 541, 185-194 (2001)

M. Gaus, Q. Cui, M. Elstner, DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB), J. Chem. Theory Comput. 7, 931-948 (2011)

External programs and Libraries¶

Click here for the list of programs and/or libraries used in the ADF package. On some platforms optimized libraries have been used and/or vendor specific MPI implementations.