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ABINIT Bibliography

A list of papers containing the theoretical ideas underlying the abinit code, and selected applications.

This file is still under development. It should be completed by many references ...

Copyright (C) 1998-2012 ABINIT group (XG,DCA,RC)
This file is distributed under the terms of the GNU General Public License, see ~abinit/COPYING or .
For the initials of contributors, see ~abinit/doc/developers/contributors.txt .

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The ABINIT user should read the "acknowledgment" document for a list of papers more specifically related to the ABINIT group efforts.

The celebrated papers of Hohenberg, Kohn and Sham, introducing DFT

  • P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964)
  • W. Kohn and L.J. Sham, Phys. Rev. 140, A1133 (1965)

Some review papers or books worth reading

  • The book by Richard M. Martin (published in Summer 2004), Cambridge University Press.
    Electronic Structure : Basic Theory and Practical Methods (ISBN: 0521782856)

  • On ab-initio molecular dynamics and the band-by-band conjugate gradient algorithm :
    M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 1045-1097 (1992)
  • On the plane wave basis and pseudopotentials (a bit old, though) :
    W.E. Picket, Computer Pysics Reports 9, 115 (1989)

The three papers describing the ABINIT project.

  • ABINIT : first-principles approach to material and nanosystem properties
    X. Gonze, B. Amadon, P.M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi, S. Goedecker, D. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, M. Torrent, M.J. Verstraete, G. ZĂ©rah, J.W. Zwanziger. Computer Physics Communications 180, 2582-2615 (2009).
    A version of this paper, that is not formatted for Computer Phys. Comm. is available at The licence allows the authors to put it on the Web.
  • A brief introduction to the ABINIT software package
    X. Gonze, G.-M. Rignanese, M. Verstraete, J.-M. Beuken, Y. Pouillon, R. Caracas, F. Jollet, M. Torrent, G. Zerah, M. Mikami, Ph. Ghosez, M. Veithen, J.-Y. Raty, V. Olevano, F. Bruneval, L. Reining, R. Godby, G. Onida, D.R. Hamann, and D.C. Allan. Zeit. Kristallogr. 220, 558-562 (2005).
    The .pdf of the latter paper is available here. Note that it should not redistributed (Copyright by Oldenburg Wissenshaftverlag, the licence allows the authors to put it on the Web).
  • First-principles computation of material properties : the ABINIT software project.
    X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, Ph. Ghosez, J.-Y. Raty, D.C. Allan. Computational Materials Science 25, 478-492 (2002).

Exchange-correlation approximations and implementation

  • Perdew-Wang '92 Local Spin Density Approximation:
    J.P. Perdew, Y. Wang, Phys. Rev. B 45, 13244 (1992)
  • PBE Generalized Gradient Approximation:
    J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
  • Teter Pade fitting of PW92 data: see the appendix of
    S. Goedecker, M. Teter, and J. Hutter, Phys. Rev. B 54, 1703 (1996)
    J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
  • see also the following comment on PBE:
    Y. Zhang and W. Yang, Phys. Rev. Lett. 80, 890 (1998)
  • Stresses in GGA
    A. Dal Corso and R. Resta, Phys. Rev. B 50, 4327 (1994).
  • Implementation of GGA
    J.A. White and D.M. Bird, Phys. Rev. B 50, 4954 (1994).

Scheme for the convergence of the SCF cycles

  • Potential based conjugate-gradient algorithm:
    X. Gonze, Phys. Rev. B 54, 4383 (1996)
  • Description of another code based on the traditional SCF cycle, with preconditionning (VASP code):
    G. Kresse and J. Furthm/"uller, Comput. Mater. Science 6, 15 (1996).
  • Still another SCF algorithm
    D.M. Bylander, L. Kleinman, and S. Lee, Phys. Rev. B 42, 1394 (1990).

Treatment of occupation numbers for metals

  • The free energy for different smearing schemes:
    S. de Gironcoli, Phys. Rev. B 51, 6773 (1995).
  • Gaussian-Hermite smearing
    M. Methfessel and A.T. Paxton, Phys. Rev. B 40, 3616 (1989)
  • An extensive presentation of different treatments, and the "cold smearing" technique
    N. Marzari, PhD dissertation, U. of Cambridge (1996).
    N. Marzari et al, Phys. Rev. Lett. 82, 3296 (1999).

Sampling the Brillouin zone

  • The Monkhorst and Pack grids
    H.J. Monkhorst and J.D. Pack, Phys. Rev. B 13, 5188 (1976)

Computation of forces

  • accurate force calculation
    C.T. Chan, K.P. Bohnen, and K.M. Ho, Phys. Rev. B 47, 4771 (1993)


  • GTH pseudopotentials:
    S. Goedecker, M. Teter, and J. Hutter, Phys. Rev. B 54, 1703 (1996).
  • HGH pseudopotentials:
    C. Hartwigsen, S. Goedecker, and J. Hutter, Phys. Rev. B 58, 3641 (1998).
  • The Fritz-Haber-Institut package for generating pseudopotentials:
    M. Fuchs, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999) "Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory".


  • in LDA
    O.H. Nielsen and R.M. Martin, Phys. Rev. B 32, 3792 (1985).
  • in GGA
    A. Dal Corso and R. Resta, Phys. Rev. B 50, 4327 (1994).
  • smearing of plane wave kinetic energy (this is not the algorithm implemented here, but it is close in spirit)
    M. Bernasconi et al, J. Phys. Chem. Solids 56, 501 (1995)

Fast Fourier Transforms

  • for super-scalar architectures
    S. Goedecker, SIAM Journal on Scientific Computing 18, 1605 (1997)
  • for vector machines
    S. Goedecker, Comp. Phys. Commun. 76, 294 (1993)

Atomic charges

  • Hirshfeld charges
    F.H. Hirshfeld, Theoret. Chim. Acta (Berl.) 44, 129 (1977)

Projector-augmented waves

  • Real spherical harmonics
    See M.A. Blanco, M. Florez, M. Bermejo, Journal of Molecular Structure (Theochem) 419, 19-27 (1997). Also available at

Linear and non-linear optics (sum-over-states approach)

  • S. Sharma, J. K. Dewhurst and C. Ambrosch-Draxl, Phys. Rev. B 67, 165332 (2003)
  • J. L. P. Hughes and J. E. Sipe, Phys. Rev. B 53, 10751 (1996)
  • S. Sharma and C. Ambrosch-Draxl, Physica Scripta T 109 (2004)
  • J. E. Sipe and Ed. Ghahramani, Phys. Rev. B 48, 11705 (1993)

Response function computations

  • First papers on linear-response without sum over conduction states in solid state physics :
    S. Baroni, P. Gianozzi, and A. Testa, Phys. Rev. Lett. 58, 1861 (1987)
    N. E. Zein, Fiz. Tverd. Tela (Liningrad) 26, 3024 (1984) [Sov. Phys. Solis State 26, 1825 (1984)]
  • Responses to atomic displacements and macroscopic electric fields : detailed description of an implementation based on plane waves and separable pseudopotentials.
    X. Gonze, Phys. Rev. B55, 10337 (1997)
  • Dynamical matrices, Born effective charges, dielectric permittivity tensors and interatomic force constants
    X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997)
  • Elastic tensors, piezoelectric tensors, and force-response internal-strain tensors
    D. R. Hamann, X. Wu, K. M. Rabe, and D. Vanderbilt, Phys. Rev. B71, 035117 (2005)
  • Non-linear responses
    X. Gonze and J.-P. Vigneron, Phys. Rev. B 39, 13120 (1989).
    X. Gonze, Phys. Rev. A 52, 1096 (1995).
    M. Veithen, X. Gonze, and Ph. Ghosez, Phys. Rev. B 71, 125107 (2005).
  • Review paper
    S. Baroni, S. de Gironcoli, A. Dal Corso, P. Giannozzi, Rev. Mod. Phys. 73, 515 (2001).
  • Responses in the presence of an applied electric field
    XJ Wang and D. Vanderbilt, Phys. Rev. B 75, 115116 (2007).
    XJ Wang and D. Vanderbilt, Phys. Rev. B 74, 054304 (2006).

Selected applications of the response function formalism

  • SiO2 (quartz)
    X. Gonze, D.C. Allan, and M.P. Teter, Phys. Rev. Lett. 68, 3603 (1992)
    X. Gonze, J.-C. Charlier, D.C. Allan and M.P. Teter, Phys. Rev. B 50, 13035 (1994)
    C. Lee, X. Gonze, Phys. Rev. B 51, 8610 (1995)
  • Si
    G.-M. Rignanese, J.-P. Michenaud and X. Gonze, Phys. Rev. B 53, 4488 (1996)
  • BaTiO3
    Ph. Ghosez, X. Gonze and J.-P. Michenaud, Ferroelectrics, 206 (1998)

Goto : ABINIT home Page | Suggested acknowledgments | List of input variables | Tutorial home page | Bibliography
Help files : New user's guide | Abinit (main) | Abinit (respfn) | Mrgddb | Anaddb | AIM (Bader) | Cut3D | Optic