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research article

First-principles codes for computational crystallography in the Quantum-ESPRESSO package

Scandolo, S.
•
Giannozzi, P.
•
Cavazzoni, C.
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2005
Zeitschrift Fur Kristallographie

The Quantum-ESPRESSO package is a multipurpose and multi-platform software for ab-initio calculations of condensed matter (periodic and disordered) systems. Codes in the package are based on density functional theory and on a plane wave/pseudopotential description of the electronic ground state and are ideally suited for structural optimizations (both at zero and at finite temperature), linear response calculations (phonons, elastic constants, dielectric and Raman tensors, etc.) and high-temperature molecular dynamics. Examples of applications of the codes included in the package are briefly discussed.

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Type
research article
DOI
10.1524/zkri.220.5.574.65062
Web of Science ID

WOS:000229779300017

Author(s)
Scandolo, S.
Giannozzi, P.
Cavazzoni, C.
de Gironcoli, S.
Pasquarello, Alfredo  
Baroni, S.
Date Issued

2005

Published in
Zeitschrift Fur Kristallographie
Volume

220

Issue

5-6

Start page

574

End page

579

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
October 8, 2009
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/43494
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