Journal
ZEITSCHRIFT FUR KRISTALLOGRAPHIE
Volume 220, Issue 5-6, Pages 574-579Publisher
WALTER DE GRUYTER GMBH
DOI: 10.1524/zkri.220.5.574.65062
Keywords
ab-initio calculations; molecular dynamics; phonons; elasic constants; high-pressure; Quantum-ESPRESSO computer program; computational crystallography
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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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