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Gibbs2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation. (English) Zbl 1221.82004
Summary: In the second article of the series, we present the Gibbs2 code, a Fortran90 reimplementation of the original Gibbs program [M. A. Blanco, E. Francisco and V. Luaña, Comput. Phys. Commun. 158, No. 1, 57–72 (2004; Zbl 1221.82001)] 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 the simple Debye model contained in the original article to a full quasiharmonic model that requires the phonon density of states at each calculated volume. Other interesting novel features include the empirical energy corrections, that rectify systematic errors in the calculation of equilibrium volumes caused by the choice of the exchange-correlation functional, the electronic contributions to the free energy and the automatic computation of phase diagrams. Full documentation in the form of a user’s guide and a complete set of tests and sample data are provided along with the source code.

82-04 Software, source code, etc. for problems pertaining to statistical mechanics
82B30 Statistical thermodynamics
82C35 Irreversible thermodynamics, including Onsager-Machlup theory
82D20 Statistical mechanical studies of solids
Full Text: DOI
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