Infrared and Raman Spectroscopy of Bis(4,4-dimethyl-2,5-cyclohexadien-1-ylidene). Vibrational Assignment by Hartree−Fock and Density Functional Theory Calculations and Depolarization Method

1998 ◽  
Vol 102 (16) ◽  
pp. 2679-2684 ◽  
Author(s):  
Bong Hyun Boo ◽  
Sang Yeon Lee ◽  
Hoon-Kyun Na
Keyword(s):  
Density Functional Theory ◽  
Raman Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Vibrational Assignment ◽  
Functional Theory ◽  
Hartree Fock ◽  
Infrared And Raman Spectroscopy

scholarly journals Effect of Hartree–Fock pseudopotentials on local density functional theory calculations

2018 ◽  
Vol 20 (27) ◽  
pp. 18844-18849 ◽  
Author(s):  
Hengxin Tan ◽  
Yuanchang Li ◽  
S. B. Zhang ◽  
Wenhui Duan
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Density Functional ◽  
Local Density ◽  
Density Functional Theory Calculations ◽  
Optimal Choice ◽  
Functional Theory ◽  
Hartree Fock ◽  
Local Density Functional Theory ◽  
Local Density Functional

Optimal choice of the element-specific pseudopotential improves the band gap.

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