Parameter-free exchange functional
- 15 December 2000
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 62 (23) , 15527-15531
- https://doi.org/10.1103/physrevb.62.15527
Abstract
Conventional generalized-gradient approximations for exchange energy are derived to obey the fundamental conditions of the exact exchange functional. We present a simple analytic exchange functional that does not contain a semiempirical parameter or an adjusted fundamental constant. We show that this functional satisfies several significant and strict fundamental conditions, and gives accurate exchange energies for the atoms, hydrogen through argon, within a margin of error of a few percent. It can be updated for any kind of kinetic-energy density. Surprisingly, the present formalism exactly gives the gradient expansion coefficient for slowly varying density.Keywords
This publication has 30 references indexed in Scilit:
- The slowly-varying noninteracting electron gas in terms of its kinetic energy densityThe Journal of Chemical Physics, 2000
- Kinetic energy density dependent approximations to the exchange energyThe Journal of Chemical Physics, 1999
- A novel form for the exchange-correlation energy functionalThe Journal of Chemical Physics, 1998
- Exchange energy functionals based on the density matrix expansion of the Hartree-Fock exchange termMolecular Physics, 1997
- A new spin-polarized Colle-Salvetti-type correlation energy functionalChemical Physics Letters, 1997
- Generalized Gradient Approximation Made SimplePhysical Review Letters, 1996
- The use of density matrix expansions for calculating molecular exchange energiesMolecular Physics, 1996
- Density-functional exchange-energy approximation with correct asymptotic behaviorPhysical Review A, 1988
- Density-Matrix Expansion for an Effective Nuclear HamiltonianPhysical Review C, 1972
- On the Quantum Correction For Thermodynamic EquilibriumPhysical Review B, 1932