A brief introduction to the ABINIT software package

被引：1168

作者：

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

机构：

[1] Catholic Univ Louvain, B-1348 Louvain, Belgium

[2] Univ Minnesota, Minneapolis, MN 55455 USA

[3] DAM Ile France, CEA, Dept Phys Theor & Appl, F-91680 Bruyeres Le Chatel, France

[4] Sci & Technol Res Ctr Inc, Mitsubishi Chem Grp, Aoba Ku, Yokohama, Kanagawa 2278502, Japan

[5] Univ Liege, B-4000 Cointe Ougree, Belgium

[6] Ecole Polytech, CEA, CNRS, UMR 7642,Lab Solides Irradies, F-91128 Palaiseau, France

[7] Univ York, Dept Phys, York Y010 5DD, N Yorkshire, England

[8] Univ Milan, INFM, I-20133 Milan, Italy

[9] Univ Milan, Dipartimento Fis, I-20133 Milan, Italy

[10] Lucent Technol, Bell Labs, Murray Hill, NJ 07974 USA

[11] Corning Inc, Corning, NY 14831 USA

来源：

ZEITSCHRIFT FUR KRISTALLOGRAPHIE | 2005年 / 220卷 / 5-6期

关键词：

computational crystallography; vibrational properties; elastic properties; specific heat; ABINIT computer program;

D O I：

10.1524/zkri.220.5.558.65066

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

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.

引用

页码：558 / 562

页数：5

共 21 条

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Aulbur WG, 2000, SOLID STATE PHYS, V54, P1

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