scholarly journals Accurate Homogeneous Electron Gas Exchange-Correlation Free Energy for Local Spin-Density Calculations

2014 ◽  
Vol 112 (7) ◽  
Author(s):  
Valentin V. Karasiev ◽  
Travis Sjostrom ◽  
James Dufty ◽  
S. B. Trickey
Keyword(s):  
Free Energy ◽  
Gas Exchange ◽  
Spin Density ◽  
Electron Gas ◽  
Exchange Correlation ◽  
Local Spin

Calculations of the spin susceptibilities and their volume dependence for Li, Na, and K

1979 ◽  
Vol 57 (8) ◽  
pp. 1065-1072 ◽  
Author(s):  
L. Wilk ◽  
A. H. MacDonald ◽  
S. H. Vosko
Keyword(s):  
Variational Principle ◽  
Spin Density ◽  
Excellent Agreement ◽  
Electron Gas ◽  
Spin Susceptibility ◽  
Lattice Parameters ◽  
Local Spin ◽  
Volume Dependence ◽  
Extended Range

For a range of lattice parameters the Kohn–Sham equations were solved self-consistently in the muffin-tin and local spin density approximations for Li, Na, and K metals. The solutions were used to evaluate the spin susceptibilities χp via the variational principle of Vosko and Perdew for two choices of χh, the spin susceptibility of an interacting homogeneous electron gas: (i) the RPA result due to Shastry, and (ii) the Keiser and Wu (KW) result. For Li and K the volume dependence and absolute values of χp are in excellent agreement with experiment whereas for Na the RPA seems to be better. Calculations for K over an extended range of volumes show that non-linearity in χp sets in for V/V0 = 0.9.

scholarly journals Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

1980 ◽  
Vol 58 (8) ◽  
pp. 1200-1211 ◽  
Author(s):  
S. H. Vosko ◽  
L. Wilk ◽  
M. Nusair
Keyword(s):  
Spin Density ◽  
Correlation Energy ◽  
Electron Gas ◽  
Interpolation Formula ◽  
Maximum Error ◽  
Energy Functional ◽  
Local Spin Density Approximation ◽  
Density Approximation ◽  
Local Spin ◽  
Spin Polarized

We assess various approximate forms for the correlation energy per particle of the spin-polarized homogeneous electron gas that have frequently been used in applications of the local spin density approximation to the exchange-correlation energy functional. By accurately recalculating the RPA correlation energy as a function of electron density and spin polarization we demonstrate the inadequacies of the usual approximation for interpolating between the para- and ferro-magnetic states and present an accurate new interpolation formula. A Padé approximant technique is used to accurately interpolate the recent Monte Carlo results (para and ferro) of Ceperley and Alder into the important range of densities for atoms, molecules, and metals. These results can be combined with the RPA spin-dependence so as to produce a correlation energy for a spin-polarized homogeneous electron gas with an estimated maximum error of 1 mRy and thus should reliably determine the magnitude of non-local corrections to the local spin density approximation in real systems.

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