scholarly journals Molecular exchange‐correlation Kohn–Sham potential and energy density from ab initio first‐ and second‐order density matrices: Examples for XH (X=Li, B, F)

1996 ◽  
Vol 104 (21) ◽  
pp. 8535-8545 ◽  
Author(s):  
Oleg V. Gritsenko ◽  
Robert van Leeuwen ◽  
Evert Jan Baerends
Keyword(s):  
Energy Density ◽  
Ab Initio ◽  
Second Order ◽  
Density Matrices ◽  
Exchange Correlation

scholarly journals Correlation energy density from ab initio first‐ and second‐order density matrices: A benchmark for approximate functionals

1995 ◽  
Vol 103 (23) ◽  
pp. 10085-10094 ◽  
Author(s):  
Péter Süle ◽  
Oleg V. Gritsenko ◽  
Ágnes Nagy ◽  
Evert Jan Baerends
Keyword(s):  
Energy Density ◽  
Ab Initio ◽  
Correlation Energy ◽  
Second Order ◽  
Density Matrices

Kohn–Sham exchange-correlation potentials from second-order reduced density matrices

2015 ◽  
Vol 143 (24) ◽  
pp. 244116 ◽  
Author(s):  
Rogelio Cuevas-Saavedra ◽  
Paul W. Ayers ◽  
Viktor N. Staroverov
Keyword(s):  
Second Order ◽  
Density Matrices ◽  
Reduced Density Matrices ◽  
Exchange Correlation ◽  
Reduced Density

scholarly journals Response to “Comment on ‘Kohn–Sham exchange-correlation potentials from second-order reduced density matrices’” [J. Chem. Phys. 145, 037101 (2016)]

2016 ◽  
Vol 145 (3) ◽  
pp. 037102 ◽  
Author(s):  
Ilya G. Ryabinkin ◽  
Sviataslau V. Kohut ◽  
Rogelio Cuevas-Saavedra ◽  
Paul W. Ayers ◽  
Viktor N. Staroverov
Keyword(s):  
Chem Phys ◽  
Second Order ◽  
Density Matrices ◽  
Reduced Density Matrices ◽  
Exchange Correlation ◽  
Reduced Density

scholarly journals Ab-initio investigation of electronic structures of α-BiFeO3 with different exchange-correlation functionals

AIP Advances ◽  
2018 ◽  
Vol 8 (12) ◽  
pp. 125216
Author(s):  
Ishrat Naz ◽  
Fayyaz Ahmad ◽  
Jaekyung Jang ◽  
Joo Yull Rhee
Keyword(s):  
Ab Initio ◽  
Electronic Structures ◽  
Exchange Correlation
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