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) 19982012 ABINIT group (XG,DCA,RC)
This file is distributed under the terms of the GNU General Public License, see
~abinit/COPYING or
http://www.gnu.org/copyleft/gpl.txt .
For the initials of contributors, see ~abinit/doc/developers/contributors.txt .
Goto : ABINIT home Page  Suggested acknowledgments  List of input variables  Tutorial home page  Bibliography
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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 abinitio molecular dynamics and the bandbyband conjugate
gradient algorithm :
M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos, Rev. Mod. Phys. 64, 10451097 (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 : firstprinciples 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, 25822615 (2009).
A version of this paper, that is not formatted for Computer Phys. Comm. is available at http://www.abinit.org/about/ABINIT_CPC_v10.pdf 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, 558562 (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). 
Firstprinciples 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, 478492 (2002).
Exchangecorrelation approximations and implementation
 PerdewWang '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 conjugategradient 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).  GaussianHermite 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)
Pseudopotentials
 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 FritzHaberInstitut package for generating pseudopotentials:
M. Fuchs, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999) "Ab initio pseudopotentials for electronic structure calculations of polyatomic systems using densityfunctional theory".
Stresses
 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 superscalar 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)
Projectoraugmented waves
 Real spherical harmonics
See M.A. Blanco, M. Florez, M. Bermejo, Journal of Molecular Structure (Theochem) 419, 1927 (1997). Also available at http://www.unioviedo.es/qcg/art/Theochem41919ovBF97rotationmatrices.pdf
Linear and nonlinear optics (sumoverstates approach)
 S. Sharma, J. K. Dewhurst and C. AmbroschDraxl, Phys. Rev. B 67, 165332 (2003)
 J. L. P. Hughes and J. E. Sipe, Phys. Rev. B 53, 10751 (1996)
 S. Sharma and C. AmbroschDraxl, Physica Scripta T 109 (2004)
 J. E. Sipe and Ed. Ghahramani, Phys. Rev. B 48, 11705 (1993)
Response function computations
 First papers on linearresponse 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 forceresponse internalstrain tensors
D. R. Hamann, X. Wu, K. M. Rabe, and D. Vanderbilt, Phys. Rev. B71, 035117 (2005)  Nonlinear 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