QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

被引：26634

作者：

Giannozzi, Paolo ^{[1
,2
]}

Baroni, Stefano ^{[1
,3
]}

Bonini, Nicola ^{[4
]}

Calandra, Matteo

Car, Roberto ^{[6
]}

Cavazzoni, Carlo ^{[7
,8
]}

Ceresoli, Davide ^{[4
]}

Chiarotti, Guido L. ^{[9
]}

Cococcioni, Matteo ^{[5
,10
]}

Dabo, Ismaila ^{[11
]}

Dal Corso, Andrea ^{[1
,3
]}

de Gironcoli, Stefano ^{[1
,3
]}

Fabris, Stefano ^{[1
,3
]}

Fratesi, Guido ^{[12
]}

Gebauer, Ralph ^{[1
,13
]}

Gerstmann, Uwe ^{[14
]}

Gougoussis, Christos ^{[5
]}

Kokalj, Anton ^{[1
,15
]}

Lazzeri, Michele ^{[5
]}

Martin-Samos, Layla ^{[1
]}

Marzari, Nicola ^{[4
]}

Mauri, Francesco ^{[5
]}

Mazzarello, Riccardo ^{[16
]}

Paolini, Stefano ^{[3
]}

Pasquarello, Alfredo ^{[17
,18
]}

Paulatto, Lorenzo ^{[1
,3
]}

Sbraccia, Carlo ^{[1
]}

Scandolo, Sandro ^{[1
,13
]}

Sclauzero, Gabriele ^{[1
,3
]}

Seitsonen, Ari P. ^{[5
]}

Smogunov, Alexander ^{[13
]}

Umari, Paolo ^{[1
]}

Wentzcovitch, Renata M. ^{[10
,19
]}

机构：

[1] CNR INFM Democritos Natl Simulat Ctr, I-34100 Trieste, Italy

[2] Univ Udine, Dipartimento Fis, I-33100 Udine, Italy

[3] Scuola Int Super Studi Avanzati, SISSA, I-34151 Trieste Grignano, Italy

[4] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA

[5] Univ Paris 06, Inst Mineral & Phys Milieux Condenses, CNRS, IPGP, F-75015 Paris, France

[6] Princeton Univ, Dept Chem, Princeton, NJ 08544 USA

[7] CINECA Natl Supercomp Ctr, I-40033 Bologna, Italy

[8] CNR, INFM, Res Ctr S3, I-41100 Modena, Italy

[9] SPIN Srl, I-34148 Trieste, Italy

[10] Univ Minnesota, Dept Chem Engn & Mat Sci, Minneapolis, MN 55455 USA

[11] Univ Paris Est, CERMICS, Projet Micmac ENPC INRIA, F-77455 Marne La Vallee 2, France

[12] Univ Milano Bicocca, Dipartimento Sci Mat, I-20125 Milan, Italy

[13] Abdus Salam Int Ctr Theoret Phys, I-34151 Trieste Grignano, Italy

[14] Univ Gesamthsch Paderborn, D-33098 Paderborn, Germany

[15] Jozef Stefan Inst, SI-1000 Ljubljana, Slovenia

[16] Swiss Fed Inst Technol, Dept Chem & Appl Biosci, CH-6900 Lugano, Switzerland

[17] Ecole Polytech Fed Lausanne, Inst Theoret Phys, CH-1015 Lausanne, Switzerland

[18] PHB Ecublens, Inst Romand Rech Numer Phys Mat, CH-1015 Lausanne, Switzerland

[19] Univ Minnesota, Minnesota Supercomp Inst Adv Computat Res, Minneapolis, MN 55455 USA

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2009年 / 21卷 / 39期

基金：

美国国家科学基金会;

关键词：

INITIO MOLECULAR-DYNAMICS; DENSITY-FUNCTIONAL THEORY; SCALING GEOMETRY OPTIMIZATION; TOTAL-ENERGY CALCULATIONS; TRANSITION-STATE SEARCH; ELECTRONIC-STRUCTURE; ULTRASOFT PSEUDOPOTENTIALS; WANNIER-FUNCTIONS; 1ST-PRINCIPLES CALCULATIONS; PHONON DISPERSIONS;

D O I：

10.1088/0953-8984/21/39/395502

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 [凝聚态物理];

摘要：

QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave). The acronym ESPRESSO stands for opEn Source Package for Research in Electronic Structure, Simulation, and Optimization. It is freely available to researchers around the world under the terms of the GNU General Public License. QUANTUM ESPRESSO builds upon newly-restructured electronic-structure codes that have been developed and tested by some of the original authors of novel electronic-structure algorithms and applied in the last twenty years by some of the leading materials modeling groups worldwide. Innovation and efficiency are still its main focus, with special attention paid to massively parallel architectures, and a great effort being devoted to user friendliness. QUANTUM ESPRESSO is evolving towards a distribution of independent and interoperable codes in the spirit of an open-source project, where researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes.

引用

页数：19

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