Why are time-dependent density functional theory excitations in solids equal to band structure energy gaps for semilocal functionals, and how does nonlocal Hartree–Fock-type exchange introduce excitonic effects?

2008 ◽  
Vol 129 (3) ◽  
pp. 034101 ◽  
Author(s):  
Artur F. Izmaylov ◽  
Gustavo E. Scuseria
Keyword(s):  
Density Functional Theory ◽  
Band Structure ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Hartree Fock ◽  
Energy Gaps ◽  
Excitonic Effects ◽  
Band Structure Energy ◽  
Dependent Density

scholarly journals Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes

2017 ◽  
Vol 13 (9) ◽  
pp. 4123-4145 ◽  
Author(s):  
Andrew J. Atkins ◽  
Francesco Talotta ◽  
Leon Freitag ◽  
Martial Boggio-Pasqua ◽  
Leticia González
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Density Functional ◽  
State Energy ◽  
Time Dependent ◽  
Functional Theory ◽  
Excited State Energy ◽  
Energy Gaps ◽  
Dependent Density

Excitonic effects in a time-dependent density functional theory

2007 ◽  
Vol 127 (11) ◽  
pp. 114902 ◽  
Author(s):  
Kirill I. Igumenshchev ◽  
Sergei Tretiak ◽  
Vladimir Y. Chernyak
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Excitonic Effects ◽  
Dependent Density

scholarly journals Dimension-dependent band alignment and excitonic effects in graphitic carbon nitride: a many-body perturbation and time-dependent density functional theory study

RSC Advances ◽  
2017 ◽  
Vol 7 (71) ◽  
pp. 44997-45002 ◽  
Author(s):  
W. F. Espinosa-García ◽  
J. M. Osorio-Guillén ◽  
C. Moyses Araujo
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Band Alignment ◽  
Time Dependent ◽  
Many Body ◽  
Functional Theory ◽  
Many Body Theory ◽  
Excitonic Effects ◽  
Body Theory ◽  
Dependent Density

First-principles many-body theory and time-dependent density functional theory were used to study the dimension effects on the band alignment and optical properties of s-triazine and graphitic C3N4.

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