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Hybrid functionals based on a screened Coulomb potential
Hybrid density functionals are very successful in describing a wide range of molecular properties accurately. In large molecules and solids, however, calculating the exact (Hartree–Fock) exchange isExpand
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
For the molecules Be2, F2, and P2 of Table I, the unrestricted Hartree-Fock solution breaks the singlet spin symmetry, even though the density-functional solutions do not. For these broken-symmetryExpand
Rationale for mixing exact exchange with density functional approximations
Density functional approximations for the exchange‐correlation energy EDFAxc of an electronic system are often improved by admixing some exact exchange Ex: Exc≊EDFAxc+(1/n)(Ex−EDFAx). This procedureExpand
Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional
In order to discriminate between approximations to the exchange-correlation energy EXC[ρ↑,ρ↓], we employ the criterion of whether the functional is fitted to a certain experimental data set or if itExpand
Construction of the adiabatic connection
Two models for the change in the λ-dependent exchange-correlation energy upon atomization ΔExc,λ = Excλatoms − Excλmolecule are proposed, where Exc,λ = 〈ψλ|Vee|λλ〉 - ʃ d3r d3r′ p(r)p(r′)/2|r − r′|.Expand
Density Functionals: Where Do They Come from, Why Do They Work?
Gradient-corrected or semi-local functionals (GGA's) have achieved the accuracy required to make density functional theory a useful tool in quantum chemistry. We show that local (LSD) and semi-localExpand
Generalized gradient approximation to the angle- and system-averaged exchange hole
A simple analytic model is proposed for the angle- and system-averaged exchange hole of a many-electron system. The model hole depends on the local density and density gradient. It recovers aExpand
Local hybrid functionals
We present a novel approach for constructing hybrid functionals by using a local mix of regular density functional theory (DFT) exchange and exact Hartree–Fock (HF) exchange. This local hybridExpand
The adiabatic connection method: a non-empirical hybrid
Abstract For systems in which generalized gradient approximations (GGAs) work better for exchange-correlation energies than for exchange alone, a simple hybrid of GGA energies with the exact exchangeExpand