Krukau Aliaksandr V, Scuseria Gustavo E, Perdew John P, Savin Andreas
Department of Chemistry, Rice University, Houston, Texas 77005-1892, USA.
J Chem Phys. 2008 Sep 28;129(12):124103. doi: 10.1063/1.2978377.
Range-separated (screened) hybrid functionals provide a powerful strategy for incorporating nonlocal exact (Hartree-Fock-type) exchange into density functional theory. Existing implementations of range separation use a fixed system-independent screening parameter. Here, we propose a novel method that uses a position-dependent screening function. These locally range-separated hybrids add substantial flexibility for describing diverse electronic structures and satisfy a high-density scaling constraint better than the fixed screening approximation does.
