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; P Ghosez; M Veithen; J Y Raty; V Olevano; F Bruneval; L Reining; R Godby; G Onida; D R Hamann; D C Allan

doi:10.1524/zkri.220.5.558.65066

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, P Ghosez, M Veithen, J Y Raty, V Olevano, F Bruneval, L Reining, R Godby, G Onida, D R Hamann, D C Allan

Physics

Research output: Contribution to journal › Article › peer-review

Abstract

A brief introduction to the ABINIT software package is given. Available under a free software license, it allows to compute directly a large set of properties useful for solid state studies, including structural and elastic properties, prediction of phase (meta)stability or instability, specific heat and free energy, spectroscopic and vibrational properties. These are described, and corresponding applications are presented. The emphasis is also laid on its ease of use and extensive documentation, allowing newcomers to quickly step in.

Original language	English
Pages (from-to)	558-562
Number of pages	5
Journal	Zeitschrift für Kristallographie
Volume	220
Issue number	5-6
DOIs	https://doi.org/10.1524/zkri.220.5.558.65066
Publication status	Published - 2005

Bibliographical note

Keywords

computational crystallography
vibrational properties
elastic properties
specific heat
ABINIT computer program
FUNCTIONAL PERTURBATION-THEORY
EFFECTIVE CHARGES
LATTICE-DYNAMICS
ALPHA-QUARTZ
SOLIDS
1ST-PRINCIPLE
PHONONS

Access to Document

10.1524/zkri.220.5.558.65066

Cite this

Gonze, X., Rignanese, G. M., Verstraete, M., Beuken, J. M., Pouillon, Y., Caracas, R., Jollet, F., Torrent, M., Zerah, G., Mikami, M., Ghosez, P., Veithen, M., Raty, J. Y., Olevano, V., Bruneval, F., Reining, L., Godby, R., Onida, G., Hamann, D. R., & Allan, D. C. (2005). A brief introduction to the ABINIT software package. Zeitschrift für Kristallographie, 220(5-6), 558-562. https://doi.org/10.1524/zkri.220.5.558.65066

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title = "A brief introduction to the ABINIT software package",

abstract = "A brief introduction to the ABINIT software package is given. Available under a free software license, it allows to compute directly a large set of properties useful for solid state studies, including structural and elastic properties, prediction of phase (meta)stability or instability, specific heat and free energy, spectroscopic and vibrational properties. These are described, and corresponding applications are presented. The emphasis is also laid on its ease of use and extensive documentation, allowing newcomers to quickly step in.",

keywords = "computational crystallography, vibrational properties, elastic properties, specific heat, ABINIT computer program, FUNCTIONAL PERTURBATION-THEORY, EFFECTIVE CHARGES, LATTICE-DYNAMICS, ALPHA-QUARTZ, SOLIDS, 1ST-PRINCIPLE, PHONONS",

author = "X Gonze and Rignanese, {G M} and M Verstraete and Beuken, {J M} and Y Pouillon and R Caracas and F Jollet and M Torrent and G Zerah and M Mikami and P Ghosez and M Veithen and Raty, {J Y} and V Olevano and F Bruneval and L Reining and R Godby and G Onida and Hamann, {D R} and Allan, {D C}",

note = "{\textcopyright} 2005 Oldenbourg Wissenschaftsverlag. Published in Zeitschrift f{\"u}r Kristallographie and uploaded in accordance with the publisher's self archiving policy.",

year = "2005",

doi = "10.1524/zkri.220.5.558.65066",

language = "English",

volume = "220",

pages = "558--562",

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Gonze, X, Rignanese, GM, Verstraete, M, Beuken, JM, Pouillon, Y, Caracas, R, Jollet, F, Torrent, M, Zerah, G, Mikami, M, Ghosez, P, Veithen, M, Raty, JY, Olevano, V, Bruneval, F, Reining, L, Godby, R, Onida, G, Hamann, DR & Allan, DC 2005, 'A brief introduction to the ABINIT software package', Zeitschrift für Kristallographie, vol. 220, no. 5-6, pp. 558-562. https://doi.org/10.1524/zkri.220.5.558.65066

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T1 - A brief introduction to the ABINIT software package

AU - Gonze, X

AU - Rignanese, G M

AU - Verstraete, M

AU - Beuken, J M

AU - Pouillon, Y

AU - Caracas, R

AU - Jollet, F

AU - Torrent, M

AU - Zerah, G

AU - Mikami, M

AU - Ghosez, P

AU - Veithen, M

AU - Raty, J Y

AU - Olevano, V

AU - Bruneval, F

AU - Reining, L

AU - Godby, R

AU - Onida, G

AU - Hamann, D R

AU - Allan, D C

PY - 2005

Y1 - 2005

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AB - A brief introduction to the ABINIT software package is given. Available under a free software license, it allows to compute directly a large set of properties useful for solid state studies, including structural and elastic properties, prediction of phase (meta)stability or instability, specific heat and free energy, spectroscopic and vibrational properties. These are described, and corresponding applications are presented. The emphasis is also laid on its ease of use and extensive documentation, allowing newcomers to quickly step in.

KW - computational crystallography

KW - vibrational properties

KW - elastic properties

KW - specific heat

KW - ABINIT computer program

KW - FUNCTIONAL PERTURBATION-THEORY

KW - EFFECTIVE CHARGES

KW - LATTICE-DYNAMICS

KW - ALPHA-QUARTZ

KW - SOLIDS

KW - 1ST-PRINCIPLE

KW - PHONONS

U2 - 10.1524/zkri.220.5.558.65066

DO - 10.1524/zkri.220.5.558.65066

M3 - Article

SN - 0044-2968

VL - 220

SP - 558

EP - 562

JO - Zeitschrift für Kristallographie

JF - Zeitschrift für Kristallographie

IS - 5-6

ER -