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Hybrid functionals based on a screened Coulomb potential

- J. Heyd, G. Scuseria, M. Ernzerhof
- Chemistry
- 23 April 2003

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 is… Expand

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]

- J. P. Perdew, K. Burke, M. Ernzerhof
- Physics
- 17 February 1997

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-symmetry… Expand

Rationale for mixing exact exchange with density functional approximations

- J. P. Perdew, M. Ernzerhof, K. Burke
- Chemistry
- 8 December 1996

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 procedure… Expand

Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional

- M. Ernzerhof, G. Scuseria
- Chemistry
- 5 March 1999

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 it… Expand

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]

- J. Heyd, G. Scuseria, M. Ernzerhof
- Chemistry
- 7 June 2006

Construction of the adiabatic connection

- M. Ernzerhof
- Physics
- 13 December 1996

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?

- M. Ernzerhof, J. P. Perdew, K. Burke
- Chemistry
- 1996

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-local… Expand

Generalized gradient approximation to the angle- and system-averaged exchange hole

- M. Ernzerhof, J. P. Perdew
- Chemistry
- 25 November 1998

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 a… Expand

Local hybrid functionals

- J. Jaramillo, G. Scuseria, M. Ernzerhof
- Chemistry
- 6 January 2003

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 hybrid… Expand

The adiabatic connection method: a non-empirical hybrid

- K. Burke, M. Ernzerhof, J. P. Perdew
- Physics
- 31 January 1997

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 exchange… Expand

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