**This file provides a description of suggested acknowledgments
and references to be inserted in scientific papers whose
results have been obtained thanks to ABINIT.
It discusses also briefly the problem of co-authorship.
**

This file is distributed under the terms of the GNU General Public License, see ~ABINIT/Infos/copyright or http://www.gnu.org/copyleft/gpl.txt .

For the initials of contributors, see ~ABINIT/Infos/contributors .

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We wish to clarify the spirit in which the present document (Acknowledgments) has
been written. The users of the code have no formal obligations
with respect to the ABINIT group (within the limits of the GNU General
Public License). However, it is common practice
in the scientific literature, to acknowledge the efforts of people
that have made the research possible.

The authors will find here suggested acknowledgments.

Please note the following :

- 1) The ABINIT project, in order to be viable, should be known as a robust tool, that has been tested, and that has allowed good scientific research. This will be facilitated if the ABINIT project is mentioned properly in research papers.
- 2) Some recent ideas and algorithms are coded, and it would be fair to cite these.
- 3) It is expected also that the authors make the ABINIT group aware of the existence of their papers. This operation can be done by the automatic Web registration procedure.

**B.1**. The paper that describe the ABINIT project should be mentioned in the bibliography section of your paper:

[1] 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). This reference might be properly abbreviated, of course.**B.2**. In the body of the paper, or in the acknowledgments (can obviously be modified, according to the context), either mention "The present results have been obtained through the use of the ABINIT code, a common project of the Université Catholique de Louvain, Corning Incorporated, and other contributors (URL http://www.abinit.org)" or refer to the following note:

[2] The ABINIT code is a common project of the Université Catholique de Louvain, Corning Incorporated, and other contributors (URL http://www.abinit.org).

Actually, four other institutions have significantly contributed to the ABINIT effort : the Université de Liège, the Commissariat à l'Energie Atomique, Mitsubishi Chemical Corp., the Ecole Polytechnique Palaiseau. These (or one of these) might be also cited, just before "and other contributors."**B.3.**In the core of the ABINIT code, one finds a remarkable Fast Fourier Transform routine, that has been written by S. Goedecker. Its speed is really crucial for the code, and moreover, its availability makes the whole package more portable. The ideas on which this routine is based are published in :

[3] S. Goedecker, SIAM J. on Scientific Computing 18, 1605 (1997) "Fast radix 2, 3, 4 and 5 kernels for Fast Fourier Transformations on computers with overlapping multiply-add instructions".**B.4.**The determination of wavefunctions in a fixed trial potential is done according to a state-by-state (or band-by-band) conjugate gradient algorithm. The reference is :

[4] M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias and J.D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992), "Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients"

Note however : the algorithm in that paper was originally designed to perform the potential self-consistency concurrently, but this is not done in ABINIT.**B.4.**The potential-based conjugate-gradient algorithm, used when iscf=5 is not published. However, a few elements have already been explained in :

[5] X. Gonze, Phys. Rev. B 54, 4383 (1996) "Towards a potential-based conjugate gradient algorithm for order-N self-consistent total energy calculations"**B.5.**Many ingredients needed for the calculations of responses to atomic displacements or homogeneous electric fields (dynamical matrices, effective charges and dielectric constants), as well as the Fourier interpolation implemented in the 'anaddb' code are described in

[6] X. Gonze, Phys. Rev. B55, 10337 (1997) "First-principles responses of solids to atomic displacements and homogeneous electric fields: implementation of a conjugate-gradient algorithm"

and

[7] X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997) "Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory".- B.6. If the Fritz-Haber-Institute pseudopotential code is used, the following
paper should be mentioned :

[8] 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". - B.7. Other references can be found in the files explaining the input variables. Please, pay a special attention to the "suggested citations", as they refer to papers closely associated to ABINIT.

**C.1. Ground-state calculations.**

The present results have been obtained thanks the use of the ABINIT code [1,2], that is based on pseudopotentials and planewaves. It relies on an efficient Fast Fourier Transform algorithm [3] for the conversion of wavefunctions between real and reciprocal space, on the adaptation to a fixed potential of the band-by-band conjugate gradient method [4] and on a potential-based conjugate-gradient algorithm for the determination of the self-consistent potential [5]. The pseudopotentials have been generated thanks to the FHI98PP code [8].**C.2. Response-function calculations.**

The following sentence can be considered, in addition of those of example C.1 :

Technical details on the computation of responses to atomic displacements and homogeneous electric fields can be found in Ref.[6], while Ref.[7] presents the subsequent computation of dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants.

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