scholarly journals Excitonic Optical Spectrum of Semiconductors Obtained by Time-Dependent Density-Functional Theory with the Exact-Exchange Kernel

2002 ◽  
Vol 89 (9) ◽  
Author(s):  
Yong-Hoon Kim ◽  
Andreas Görling
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Optical Spectrum ◽  
Time Dependent ◽  
Functional Theory ◽  
Exact Exchange ◽  
Exchange Kernel ◽  
Dependent Density

scholarly journals Optical spectra of 2D monolayers from time-dependent density functional theory

2020 ◽  
Vol 224 ◽  
pp. 467-482
Author(s):  
S. Di Sabatino ◽  
J. A. Berger ◽  
P. Romaniello
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Optical Spectrum ◽  
Optical Spectra ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

Our recently developed pure Kohn–Sham approach for the calculation of optical spectra is applied to the challenging case of 2D monolayers. Our protocol yields a qualitatively good optical spectrum for h-BN, whereas improvements are needed for MoS2.

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