Chemical bonding and magnetism in the ternary germanides UT2Ge2 (T = 3d transition metal) from local spin density functional calculations

1997 ◽  
Vol 174 (3) ◽  
pp. 219-235 ◽  
Author(s):  
S.F. Matar ◽  
V. Eyert ◽  
A. Mavromaras ◽  
S. Najm ◽  
B. Chevalier ◽  
...  
Keyword(s):  
Transition Metal ◽  
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...

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