화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.124, No.27, 5606-5614, 2020
Unveiling the Physics Behind Hybrid Functionals
We show that accurate exchange-correlation hybrid functionals give very physically optimized effective-correlation potentials, capable of correctly describing the quantum oscillations of atoms and molecules. Based on this analysis and on understanding the error cancellation between semilocal exchange and correlation functionals, we propose a very simple, semilocal correlation potential model compatible with the exact exchange of density functional theory, which performs remarkably well for charge densities and orbital energies.