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research article
First-principles codes for computational crystallography in the Quantum-ESPRESSO package
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.
Type
research article
Web of Science ID
WOS:000229779300017
Author(s)
Date Issued
2005
Published in
Volume
220
Issue
5-6
Start page
574
End page
579
Peer reviewed
REVIEWED
Written at
EPFL
EPFL units
Available on Infoscience
October 8, 2009
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