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

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

Giannozzi, P.
•
Baroni, S.
•
Bonini, N.
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2009
Journal of Physics: Condensed Matter

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.

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Type
research article
DOI
10.1088/0953-8984/21/39/395502
Web of Science ID

WOS:000269626500008

Author(s)
Giannozzi, P.
Baroni, S.
Bonini, N.
Calandra, M.
Car, R.
Cavazzoni, C.
Ceresoli, D.
Chiarotti, G. L.
Cococcioni, M.
Dabo, I.
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Date Issued

2009

Published in
Journal of Physics: Condensed Matter
Volume

21

Issue

39

Article Number

395502

Subjects

Initio Molecular-Dynamics

•

Density-Functional Theory

•

Total-Energy Calculations

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Generalized Gradient Approximation

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Electronic-Structure Calculations

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Scaling Geometry Optimization

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Brillouin-Zone Integrations

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Localized Wannier Functions

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Transition-State Search

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Augmented-Wave Method

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
THEOS  
Available on Infoscience
October 8, 2009
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/43553
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