Publication at Faculty of Mathematics and Physics |
2019
Abstract
Molecular solids can often have a rich phase diagram or exhibit polymorphism. The energy differences between different polymorphs are typically small.
While many electronic structure techniques have been used to model molecular crystals, their absolute accuracy is still not satisfactory in many cases. In this study, we calculate the lattice energies of three molecular solids with dispersion corrected DFT and random phase approximation (RPA) methods.
The overall accuracy of RPA with single corrections is more balanced compared to that of the dispersion corrected DFT functionals.