Generalized gradient approximation adjusted to transition metals properties: Key roles of exchange and local spin density

2020 ◽  
Vol 41 (30) ◽  
pp. 2598-2603
Author(s):  
Lorena Vega ◽  
Francesc Viñes
Keyword(s):  
Transition Metals ◽  
Spin Density ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
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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