Accurate alkynyl radical structures from density functional calculations without Hartree-Fock exchange

2017 ◽  
Vol 146 (5) ◽  
pp. 054109 ◽  
Author(s):  
Benjamin G. Janesko ◽  
Emil Proynov
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Hartree Fock

scholarly journals Antiferromagnetic superexchange via3dstates of titanium in EuTiO3as seen from hybrid Hartree-Fock density functional calculations

2011 ◽  
Vol 83 (21) ◽  
Author(s):  
Hirofumi Akamatsu ◽  
Yu Kumagai ◽  
Fumiyasu Oba ◽  
Koji Fujita ◽  
Hideo Murakami ◽  
...  
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Hartree Fock
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