Gibbs2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation

Published: 1 October 2011| Version 1 | DOI: 10.17632/3p3z5kww92.1
A. Otero-de-la-Roza, David Abbasi-Pérez, Víctor Luaña


This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract In the second article of the series, we present the Gibbs2 code, a Fortran90 reimplementation of the original Gibbs program [Comput. Phys. Commun. 158 (2004) 57] for the calculation of pressure–temperature dependent thermodynamic properties of solids under the quasiharmonic approximation. We have taken advantage of the detailed analysis carried out in the first paper to implement robust fitting techniques. In addition, new models to introduce temperature effects have been incorporated, from ... Title of program: Gibbs2 Catalogue Id: AEJI_v1_0 Nature of problem Given the static E(V) curve, and possibly vibrational information such as the phonon density of states, calculate the equilibrium volume and thermodynamic properties of a solid at arbitrary temperatures and pressures in the framework of the quasiharmonic approximation. Versions of this program held in the CPC repository in Mendeley Data AEJI_v1_0; Gibbs2; 10.1016/j.cpc.2011.05.009



Surface Science, Condensed Matter Physics, Computational Physics