Solute–Solvent Charge-Transfer Excitations and Optical Absorption of Hydrated Hydroxide from Time-Dependent Density-Functional Theory

2014 ◽  
Vol 10 (6) ◽  
pp. 2465-2470 ◽  
Author(s):  
Daniel Opalka ◽  
Michiel Sprik
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Optical Absorption ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

EXCHANGE–CORRELATION KERNEL IN TIME-DEPENDENT DENSITY FUNCTIONAL THEORY DERIVED FROM MANY-BODY THEORY

2004 ◽  
Vol 18 (07) ◽  
pp. 1055-1067 ◽  
Author(s):  
K. KARLSSON ◽  
F. ARYASETIAWAN
Keyword(s):  
Density Functional Theory ◽  
Optical Absorption ◽  
Density Functional ◽  
Time Dependent ◽  
Many Body ◽  
Functional Theory ◽  
Correlation Kernel ◽  
Exchange Correlation ◽  
Many Body Theory ◽  
Dependent Density

We derive a simplified Bethe–Salpeter equation for calculating optical absorption based on the assumption of a local electron–hole interaction. The original four-point equation for the kernel is reduced to a two-point one. A connection to the exchange–correlation kernel in time-dependent density functional theory can be established. The resulting fxc is found to be -W/2 where W contains only the short-range (local) part of the Coulomb screened interaction. This simple approximation was successfully applied to optical absorption spectra of some excitonic crystals, reproducing not only the continuum excitons but also the bound ones.

Inter-subsystem charge-transfer excitations in exact subsystem time-dependent density-functional theory

2019 ◽  
Vol 151 (17) ◽  
pp. 174109 ◽  
Author(s):  
Johannes Tölle ◽  
Michael Böckers ◽  
Niklas Niemeyer ◽  
Johannes Neugebauer
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density
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