Implementation of the projector augmented-wave method in the ABINIT code:: Application to the study of iron under pressure

被引：511

作者：

Torrent, Marc ^{[1
]}

Jollet, Frangois ^{[1
]}

Bottin, Francois ^{[1
]}

Zerah, Gilles ^{[1
]}

Gonze, Xavier ^{[2
,3
]}

机构：

[1] CEA, DIF, Dept Phys Theor & Appl, F-91680 Bruyeres Le Chatel, France

[2] Catholic Univ Louvain, Unite Physicochim & Phys Mat, B-1348 Louvain, Belgium

[3] ETSF, Louvain, Belgium

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2008年 / 42卷 / 02期

关键词：

density functional theory; PAW; electronic structure; iron under pressure;

D O I：

10.1016/j.commatsci.2007.07.020

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The projector augmented wave method (PAW), introduced for the first time by Blochl [P. Blochl, Phys. Rev. B 50 (1994) 17953], has been implemented in the ABINIT code [X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstaete, G. Zerah, F. Jollet, et al., Comput. Mater. Sci. 25 (2002) 478]. This implementation allows self-consistent calculations of the electronic structure of a periodic solid within the density functional theory (DFT), including the analytic calculation of forces and stresses. Geometry optimization and molecular dynamics are also available. We present here I he details of the implementation, including the analytic formula for forces and stresses. Results concerning the study of iron under pressure are presented to validate the implementation. (C) 2007 Elsevier B.V. All rights reserved.

引用

页码：337 / 351

页数：15

共 30 条

[1]

AMADON B, UNPUB

[2]

AUDOUZE C, 2007, UNPUB

[3] Projector augmented-wave approach to density-functional perturbation theory [J].

Audouze, Christophe ;

Jollet, Francois ;

Torrent, Marc ;

Gonze, Xavier .

PHYSICAL REVIEW B, 2006, 73 (23)

[4] Stability of the body-centered-tetragonal phase of Fe at high pressure: Ground-state energies, phonon spectra, and molecular dynamics simulations [J].

Belonoshko, A. B. ;

Isaev, E. I. ;

Skorodumova, N. V. ;

Johansson, B. .

PHYSICAL REVIEW B, 2006, 74 (21)

[5] Evaluation of the rotation matrices in the basis of real spherical harmonics [J].

Blanco, MA ;

Florez, M ;

Bermejo, M .

THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 1997, 419 :19-27

[6] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

[7] Large-scale ab initio calculations based on three levels of parallelization [J].

Bottin, Francois ;

Leroux, Stephane ;

Knyazev, Andrew ;

Zerah, Gilles .

COMPUTATIONAL MATERIALS SCIENCE, 2008, 42 (02) :329-336

[8]

Bradley C. J., 1972, MATH THEORY SYMMETRY

[9] Quasihydrostatic equation of state of iron above 2 Mbar [J].

Dewaele, Agnes ;

Loubeyre, Paul ;

Occelli, Florent ;

Mezouar, Mohamed ;

Dorogokupets, Peter I. ;

Torrent, Marc .

PHYSICAL REVIEW LETTERS, 2006, 97 (21)

[10]

Focher P., 1995, PROGR COMPUTATIONAL, P1

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