Hybrid functionals with local range separation.
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.
Krukau
Aliaksandr V
AV
Department of Chemistry, Rice University, Houston, Texas 77005-1892, USA.
Scuseria
Gustavo E
GE
Perdew
John P
JP
Savin
Andreas
A