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

16 Citations (Scopus)

Abstract

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
Volume6
Issue number3
DOIs
Publication statusPublished - 9 Mar 2010

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Noble Gases
Inert gases
functionals
Dimers
rare gases
dimers
Sublimation
test stands
Bond length
sublimation
Lattice constants
Electronic structure
Energy gap
Gases
dissociation
vapor phases
electronic structure
harmonics
Molecules
energy

ASJC Scopus subject areas

  • Computer Science Applications
  • Physical and Theoretical Chemistry

Cite this

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