title: Thermodynamic Properties of Molecular Crystals Calculated within the Quasi-Harmonic Approximation.
abstract: A computational study of the possibilities of contemporary theoretical chemistry as regards calculated thermodynamic properties for molecular crystals from first-principles is presented. The study is performed for a testing set of 22 low-temperature crystalline phases whose properties such as densities of phonon states, isobaric heat capacities, and densities are computed as functions of temperature within the quasi-harmonic approximation. Electronic structure and lattice dynamics are treated by plane-wave based calculations with optPBE-vdW functional. Comparison of calculated results with reliable critically assessed experimental data is especially emphasized.
authors.affiliation: Department of Physical Chemistry, University of Chemistry and Technology, Prague , Technická 5, CZ-166 28 Prague 6, Czech Republic.
authors.forename: Ctirad
authors.initials: C
authors.lastname: Červinka
authors.affiliation: Department of Physical Chemistry, University of Chemistry and Technology, Prague , Technická 5, CZ-166 28 Prague 6, Czech Republic.
authors.forename: Michal
authors.initials: M
authors.lastname: Fulem
authors.affiliation: Institute of Inorganic Chemistry and Jülich-Aachen Research Alliance (JARA-HPC), RWTH Aachen University , Landoltweg 1, D-52056 Aachen, Germany.
authors.forename: Ralf Peter
authors.initials: RP
authors.lastname: Stoffel
authors.affiliation: Institute of Inorganic Chemistry and Jülich-Aachen Research Alliance (JARA-HPC), RWTH Aachen University , Landoltweg 1, D-52056 Aachen, Germany.
authors.forename: Richard
authors.initials: R
authors.lastname: Dronskowski