Applications of Screened Hybrid Density Functional with Empirical Dispersion Corrections to Rare Gas Dimers and Solids

摘要

An empirical dispersion correction is added to the range-separated hybrid density functionals HSE and HISS via parametrization versus a standard test bed of weakly bound complexes. The performance of the resulting HSE-D and HISS-D functionals is evaluated by calculating the equilibrium bond length, harmonic frequency, and dissociation energy for a number of rare gas dimers, and the lattice constants, band gaps, and sublimation energies of the rare gas solids. Both HSE-D and HISS-D are shown to provide accurate results for both molecules and extended systems, suggesting that the combination of a screened hybrid functional with an empirical dispersion correction provides an accurate, widely applicable method for use in solid-state and gas-phase electronic structure theory.