论文信息 - Rational function representation for accurate exchange energy functionals

Rational function representation for accurate exchange energy functionals

A representation of the exchange energy functional as the product of a homogeneous gas functional and a rational function approximation in the density gradient is developed and shown to describe accurately both the total exchange energy and the local exchange energy density of atomic systems. For the atoms H through Kr, the error in the total exchange energy is generally <0.02 hartree except for Cr through Zn where it is <0.21 hartree.

Joel D. Kress | J. Kress | Andrew E. DePristo | A. Depristo

[1] Tarazona,et al. Nonlocal density functional for the exchange and correlation energy of electrons. , 1986, Physical review. B, Condensed matter.

[2] P. Bagus,et al. Hartree‐Fock Wavefunctions of Nominal Accuracy for He through Rb+ Calculated by the Expansion Method , 1972 .

[3] J. Perdew,et al. Accurate density functional for the energy: Real-space cutoff of the gradient expansion for the exchange hole. , 1985, Physical review letters.

[4] Axel D. Becke,et al. Density Functional Calculations of Molecular Bond Energies , 1986 .

[5] Mats Jonson,et al. Descriptions of exchange and correlation effects in inhomogeneous electron systems , 1979 .

[6] Parr,et al. Phase-space approach to the exchange-energy functional of density-functional theory. , 1986, Physical review. A, General physics.

[7] Roy G. Gordon,et al. Study of the electron gas approximation , 1974 .

[8] P. Marcus,et al. Computational methods in band theory , 1971 .