Good performance of the M06 family of hybrid meta generalized gradient approximation density functionals on a difficult case: CO adsorption on MgO(001)

2008 ◽  
Vol 129 (12) ◽  
pp. 124710 ◽  
Author(s):  
Rosendo Valero ◽  
José R. B. Gomes ◽  
Donald G. Truhlar ◽  
Francesc Illas
Keyword(s):  
Co Adsorption ◽  
Difficult Case ◽  
Density Functionals ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation

scholarly journals Coulomb Energy Density Functionals for Nuclear Systems: Recent Studies of Coulomb Exchange and Correlation Functionals

2019 ◽  
Vol 223 ◽  
pp. 01044
Author(s):  
Tomoya Naito ◽  
Ryosuke Akashi ◽  
Gianluca Colò ◽  
Haozhao Liang ◽  
Xavier Roca-Maza
Keyword(s):  
Energy Density ◽  
Nuclear Force ◽  
Correlation Energy ◽  
Coulomb Energy ◽  
Density Functionals ◽  
Electron Systems ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Nuclear Systems ◽  
Exchange And Correlation

The Coulomb exchange and correlation energy density functionals for electron systems are applied to nuclearsystems. It is found that the exchange functionals in the generalized gradient approximation provide agreements with the exact-Fock energy with one adjustable parameter within a few dozen keV accuracy, whereas the correlation functionals are not directly applicable to nuclear systems due to the existence of the nuclear force.

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