Applications of screened hybrid density functionals with empirical dispersion corrections to rare gas dimers and solids

Kazim E. Yousaf, Edward Brothers

Research output: Contribution to journalArticle

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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 solidstate and gas-phase electronic structure theory.

Original languageEnglish
Pages (from-to)864-872
Number of pages9
JournalJournal of Chemical Theory and Computation
Issue number3
Publication statusPublished - 9 Mar 2010


ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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