A Spin Dependent Version of the Langreth-Mehl Exchange-Correlation Functional

Abstract

The plan of the paper is as follows. In section 2, we develop the non-local spin density functional for E,,. It is then applied to atoms in section 3. ~h~ applications to s-d transfer energy for 3d transition elements are discussed in section 4. Finally, in section 5, we Present a correlation energy functional which isThe exchange-correlation functional of Langreth and Mehl [Phys. Rev. B28, 1809 (1983)l is generalized to include spin dependence. It is then applied to the calculation of ground-state and electron removal energies in atoms. A functional for the correlation energy alone is also given, for use in cases where exchange can be calculated exactly. combined with exact exchange calculations.

Communication: Near-locality of exchange and correlation density functionals for 1- and 2-electron systems

“…LSDA was at first believed to be too crude for any practical applications, but it performed surprisingly well for solids, as later explained by the fact that LSDA satisfies exact constraints on the exchange and correlation holes. 7 However, LSDA predicts a too-high energy for H, and DFT was seldom used in chemistry until the advent of generalized gradient approximations (GGA) [8][9][10][11][12][13][14] which use the density gradient to account for the inhomogeneity of real electron densities and lower the energy for H.…”

Magnetic Properties of the Mn5Si3Compound

“…We applied three different ab initio methods: tight-binding linear-muffin tin orbital (TB LMTO) [13], Full-Potential Local-Orbital (FPLO) [14,15] and Spin Polarized Relativistic Korringa-Kohn-Rostoker (SPR-KKR) [16,17] for the calculation of the magnetic moments and electronic densities of states. The exchange correlation potential was assumed in the form proposed by von Barth and Hedin [18] with corrections [19] (TB LMTO), Vosko et al [20] (SPR-KKR) and Perdew and Wang [21] (FPLO). In the TB LMTO and SPR-KKR methods the initial atomic configurations were assumed according to the periodic table of elements.…”

Band Gap Stability in Kondo Insulators

“…The electronic structure of the ordered alloys were studied by the self-consistent tight binding linearized muffin-tin orbital method [22] within the atomic sphere approximation (ASA) and the local spín density (LSD) approximation. The exchange correlation potential was assumed in the form proposed by von Barth-Hedin [23] and Langreth-Mehl-Hu (LMH) [24] with corrections included. In the band calculations we assumed the initial configurations according to the periodic table of elements.…”