| Literature DB >> 25273425 |
Abstract
Local-hybrid functionals involve position-dependent mixing of Hartree-Fock and density-functional exchange, which should allow improved performance relative to conventional hybrids by reducing the inherent delocalization error and improving the long-range behaviour. Herein, the same-spin correlation length, obtained from the Fermi-hole radius, is used as the mixing parameter. The performance of the resulting local-hybrid functional is assessed for standard thermochemical and kinetics benchmarks. The local hybrid is shown to perform significantly better than the corresponding global hybrid in almost all cases.Year: 2014 PMID: 25273425 DOI: 10.1063/1.4896302
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488