Global hybrids from the semiclassical atom theory satisfying the local density linear response

Data di pubblicazione: 24 Dic 2014

RivistaFonte dati: ARCHIVIO

We propose global hybrid approximations of the exchange-correlation (XC) energy functional which reproduce well the modified fourth-order gradient expansion of the exchange energy in the semiclassical limit of many-electron neutral atoms and recover the full local density approximation (LDA) linear response. These XC functionals represent the hybrid versions of the APBE functional [Phys. Rev. Lett. 2011, 106, 186406] yet employing an additional correlation functional which uses the localization concept of the correlation energy density to improve the compatibility with the Hartree–Fock exchange as well as the coupling-constant-resolved XC potential energy. Broad energetic and structural testing, including thermochemistry and geometry, transition metal complexes, noncovalent interactions, gold clusters and small gold-molecule interfaces, as well as an analysis of the hybrid parameters, show that our …

Editore
American Chemical Society
Fonte
Journal of chemical theory and computation
ID archivio
3f6b6e9fa00ad9929340309c3b934711
Riferimenti
Volume: 11 Issue: 1 Pages: 122-131