scholarly journals A weight-dependent local correlation density-functional approximation for ensembles

2020 ◽  
Vol 152 (21) ◽  
pp. 214101 ◽  
Author(s):  
Pierre-François Loos ◽  
Emmanuel Fromager
Keyword(s):  
Density Functional ◽  
Local Correlation ◽  
Functional Approximation

scholarly journals Double-well potential energy surface in the interaction between h-BN and Ni(111)

2019 ◽  
Vol 21 (21) ◽  
pp. 10888-10894
Author(s):  
Jorge Ontaneda ◽  
Francesc Viñes ◽  
Francesc Illas ◽  
Ricardo Grau-Crespo
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Density Functional ◽  
Energy Surface ◽  
Density Functional Theory Calculations ◽  
Dispersion Forces ◽  
Local Correlation ◽  
Functional Theory ◽  
Non Local ◽  
Double Well Potential

Density functional theory calculations with non-local correlation functionals, properly accounting for dispersion forces, predict the presence of two minima in the interaction energy between h-BN and Ni(111).

On choosing the best density functional approximation

2012 ◽  
pp. 168-185 ◽  
Author(s):  
Bartolomeo Civalleri ◽  
Davide Presti ◽  
Roberto Dovesi ◽  
Andreas Savin
Keyword(s):  
Density Functional ◽  
Functional Approximation
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