density functional theory 1electronic structure 1high-performance computing 1open-source software 1plane-wave methods 1pseudopotentials 1
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cond-mat.mtrl-sci2017★ 7.7k cited
Advanced capabilities for materials modelling with Quantum ESPRESSO
P. Giannozzi, O. Andreussi, T. Brumme +47
Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-…
cond-mat.mtrl-sci2017
Lattice dynamics and thermophysical properties of h.c.p. Re and Tc from the quasi-harmonic approximation
Mauro Palumbo, Andrea Dal Corso
We report first-principles phonon frequencies and anharmonic thermodynamic properties of h.c.p. Re and Tc calculated within the quasi-harmonic approximation, including Grüneisen pa…