From local hybrid functionals to "localized local hybrid" potentials: formalism and thermochemical tests.

摘要: Hybrid exchange-correlation functionals with position-dependent exact-exchange admixture (local hybrid functionals) have been implemented self-consistently for the first time. Functional derivatives respect to occupied orbitals derived and were subsequently transformed into local multiplicative potentials within framework of optimized effective potential. The resulting Kohn-Sham are termed “localized hybrid” (LLH) potentials. They evaluated in calculations atomization energies a series main-group molecules. It is shown that LLH yield somewhat better thermochemical results than non-self-consistent post-GGA same energy obtained different choice “local mixing function” (LMF) discussed. This key quantity performance determines amount at a...