Generalized local approximation to the exchange potential

A ug 1 99 5 A generalized local approximation to the exchange potential

One of the major challenges in the density functional theory [1–4] is to improve the treatment of the exchange and correlation energy terms in inhomogeneous systems. Among the most vigorously pursued schemes is the inclusion of generalized gradient corrections to the local density approximation (LDA) [4,5]. One of the persistent problems related to the current formulations of LDA is the fact th...

Generalized Local Density Approximation Uniform Electron Gases . II . The Generalized Local Density Approximation in One Dimension

We introduce a generalization (gLDA) of the traditional Local Density Approximation (LDA) within density functional theory. The gLDA uses both the one-electron Seitz radius rs and a two-electron hole curvature parameter η at each point in space. The gLDA reduces to the LDA when applied to the infinite homogeneous electron gas but, unlike the LDA, is is also exact for finite uniform electron gas...

Generalized gradient approximation exchange energy functional with correct asymptotic behavior of the corresponding potential.

A new non-empirical exchange energy functional of the generalized gradient approximation (GGA) type, which gives an exchange potential with the correct asymptotic behavior, is developed and explored. In combination with the Perdew-Burke-Ernzerhof (PBE) correlation energy functional, the new CAP-PBE (CAP stands for correct asymptotic potential) exchange-correlation functional gives heats of form...

The exchange energy in the local Airy gas approximation

The Airy gas model of the edge electron gas is used to construct an exchange-energy functional which is an alternative to those obtained in the local density and generalized gradient approximations. Test calculations for rare gas atoms, molecules, solids and surfaces show that the Airy gas functional performs better than the local density approximation in all cases and better than the generaliz...

Exchange energy in the local Airy gas approximation