Červinka Ctirad, Fulem Michal, Stoffel Ralf Peter, Dronskowski Richard
Department of Physical Chemistry, University of Chemistry and Technology, Prague , Technická 5, CZ-166 28 Prague 6, Czech Republic.
Institute of Inorganic Chemistry and Jülich-Aachen Research Alliance (JARA-HPC), RWTH Aachen University , Landoltweg 1, D-52056 Aachen, Germany.
J Phys Chem A. 2016 Mar 31;120(12):2022-34. doi: 10.1021/acs.jpca.6b00401. Epub 2016 Mar 22.
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.
