You are here: Home :: Area NEM :: Chemistry :: Inorganic chemistry

Sandro Scandolo, Paolo Giannozzi, Carlo Cavazzoni, Stefano de Gironcoli, Alfredo Pasquarello, Stefano Baroni

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

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.

Zeitschrift für Kristallographie, Oldenbourg Wissenschaftsverlag

Print ISSN: 0044-2968
Volume: 220, 05/2005
Pages: 574 - 579

Journal homepage (external site)

Show all available items of this journal

 

Area NEM