화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.124, No.40, 8346-8358, 2020
Evaluation of Local Hybrid Functionals for Electric Properties: Dipole Moments and Static and Dynamic Polarizabilities
Local hybrid functionals are a class of exchange-correlation functionals that feature a real-space dependent admixture of exact (Hartree-Fock like) exchange governed by a local mixing function. Recently we reported the LH20t functional with wide chemical applicability and excellent performance for the GMTKN55 main-group energetics test suite (M. Haasler et al., J. Chem. Theory Comput. 2020, 16, 5645-5657). Here, we present a systematic evaluation of earlier and recent local hybrid functionals for large test sets of dipole moments and static polarizabilities and for a smaller set of dynamic polarizabilities for heterocycles. Comparisons with coupled-cluster benchmark data show robust performance of all investigated local hybrids for dipole moments and polarizabilities. The two best local hybrids are the new LH20t and LH14t-caIPBE. LH20t gives a percentage-relative mean-square deviation of 5.87% for the dipole moment test set and one of 4.30% for static polarizabilities. This is only slightly inferior to the currently best performances among rung 4 functionals. Most notably, no large outliers are observed in contrast to some other hybrid functionals. This shows that the current most highly parametrized (nineparameter) LH20t functional clearly produces not only good energetics but also accurate electron densities and electric-field responses. The influences of various aspects of local hybrids are examined to aid in the further development of this class of functionals.