The Quantum-ESPRESSO package is a multi-purpose 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.

First-principles codes for computational crystallography in the Quantum-ESPRESSO package / Scandolo, S.; Giannozzi, P.; Cavazzoni, C.; de Gironcoli, S.; Pasquarello, A.; Baroni, S.. - In: ZEITSCHRIFT FUR KRISTALLOGRAPHIE. - ISSN 0044-2968. - 220:5-6(2005), pp. 574-579. [10.1524/zkri.220.5.574.65062]

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

Scandolo, S.;Giannozzi, P.;Cavazzoni, C.;de Gironcoli, S.;Baroni, S.
2005-01-01

Abstract

The Quantum-ESPRESSO package is a multi-purpose 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.
2005
220
5-6
574
579
Scandolo, S.; Giannozzi, P.; Cavazzoni, C.; de Gironcoli, S.; Pasquarello, A.; Baroni, S.
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11767/13189
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