Accurate optimized-potential-model solutions for spherical spin-polarized atoms: Evidence for limitations of the exchange-only local spin-density and generalized-gradient approximations

1993 ◽  
Vol 47 (4) ◽  
pp. 2800-2811 ◽  
Author(s):  
E. Engel ◽  
S. H. Vosko
Keyword(s):  
Spin Density ◽  
Potential Model ◽  
Generalized Gradient ◽  
Local Spin ◽  
Model Solutions ◽  
Spin Polarized ◽  
Polarized Atoms

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.

How well do self-interaction corrections repair the over-estimation of molecular polarizabilities in density functional calculations?

2021 ◽  
Author(s):  
Sharmin Akter ◽  
Jorge Alberto Vargas Tellez ◽  
Kamal Sharkas ◽  
Juan Peralta ◽  
Koblar Jackson ◽  
...  
Keyword(s):  
Spin Density ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Generalized Gradient ◽  
Local Spin ◽  
Molecular Polarizabilities

We examine the effect of removing self-interaction error (SIE) on the calculation of molecular polarizabilities in the local spin density (LSDA) and generalized gradient approximations (GGA). To this end, we...

Local spin-density theory of spin-glasses

1996 ◽  
Vol 157-158 ◽  
pp. 619-621 ◽  
Author(s):  
Ch. Becker ◽  
J. Hafner ◽  
R. Lorenz
Keyword(s):  
Spin Density ◽  
Spin Glasses ◽  
Local Spin
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