| Literature DB >> 19045002 |
Aliaksandr V Krukau1, Gustavo E Scuseria, John P Perdew, Andreas Savin.
Abstract
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.Year: 2008 PMID: 19045002 DOI: 10.1063/1.2978377
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488