Chemical bonding and magnetism in the germanides HT-UCo2Ge2, UGe3 and U3Co4Ge7 from local spin density functional calculations

1998 ◽  
Vol 8 (5) ◽  
pp. 1303-1309 ◽  
Author(s):  
S. F. Matar ◽  
V. Eyert ◽  
S. Najm ◽  
B. Chevalier ◽  
J. Etourneau
Keyword(s):  
Spin Density ◽  
Chemical Bonding ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Local Spin

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...

Optimization of Gaussian-type basis sets for local spin density functional calculations. Part I. Boron through neon, optimization technique and validation

1992 ◽  
Vol 70 (2) ◽  
pp. 560-571 ◽  
Author(s):  
Nathalie Godbout ◽  
Dennis R. Salahub ◽  
Jan Andzelm ◽  
Erich Wimmer
Keyword(s):  
Spin Density ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Dipole Moments ◽  
Optimization Technique ◽  
Basis Sets ◽  
Gaussian Basis Sets ◽  
Dissociation Energies ◽  
Gaussian Type ◽  
Local Spin

Gaussian-type orbital and auxiliary basis sets have been optimized for local spin density functional calculations. This first paper deals with the atoms boron through neon. Subsequent papers will provide a list through xenon. The basis sets have been tested for their ability to give equilibrium geometries, bond dissociation energies, hydrogenation energies, and dipole moments. These results indicate that the present optimization technique yields reliable basis sets for molecular calculations. Keywords: Gaussian basis sets, density functional theory, boron–neon, geometries, energies of reactions.

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