Applications of Screened Hybrid Density Functionals with Empirical Dispersion Corrections to Rare Gas Dimers and Solids. Academic Article uri icon


  • 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.

published proceedings

  • J Chem Theory Comput

author list (cited authors)

  • Yousaf, K. E., & Brothers, E. N

citation count

  • 17

complete list of authors

  • Yousaf, Kazim E||Brothers, Edward N

publication date

  • March 2010