Generalized-gradient exchange-correlation hole obtained from a correlation factor ansatz
- 20 June 2008
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 128 (23) , 234104
- https://doi.org/10.1063/1.2937447
Abstract
The Perdew–Burke–Ernzerhof (PBE) approximation to the exchange-correlation energy is employed as reference point for the construction of an angle-averaged exchange-correlation hole. First, we develop a new model for the PBE exchange hole. In contrast to the previous model [Ernzerhof and Perdew, J. Chem. Phys. 109, 3313 (1998)], it contains an atomic exchange hole, similar to the Becke–Roussel model [Becke and Roussel, Phys. Rev. A 39, 3761 (1989)]. A correlation factor, i.e., a function multiplying the exchange hole, is proposed that turns the exchange into an exchange-correlation hole. The correlation factor has a simple form and is determined through a number of known conditions that should be satisfied by a generalized-gradient exchange-correlation hole.Keywords
This publication has 38 references indexed in Scilit:
- Generalized gradient approximation model exchange holes for range-separated hybridsThe Journal of Chemical Physics, 2008
- Density functionals for non-relativistic coulomb systemsPublished by Springer Nature ,2007
- Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and SolidsPhysical Review Letters, 2003
- Pair distribution function of the spin-polarized electron gas: A first-principles analytic model for all uniform densitiesPhysical Review B, 2002
- Benchmark calculations of chemical reactions in density functional theory: Comparison of the accurate Kohn–Sham solution with generalized gradient approximations for the H2+H and H2+H2 reactionsThe Journal of Chemical Physics, 1999
- Kinetic energy density dependent approximations to the exchange energyThe Journal of Chemical Physics, 1999
- Rationale for mixing exact exchange with density functional approximationsThe Journal of Chemical Physics, 1996
- Density functional based studies of transition states and barriers for hydrogen exchange and abstraction reactionsThe Journal of Chemical Physics, 1995
- Total-energy differences: Sources of error in local-density approximationsPhysical Review B, 1985
- Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the EnergyPhysical Review Letters, 1982