Towards accurate methods for the description of molecular solids

Abstrakt

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.

Klíčová slova

• molecular solids
• quantum chemistry