scholarly journals Asymptotic correction of the exchange–correlation kernel of time-dependent density functional theory for long-range charge-transfer excitations

2004 ◽  
Vol 121 (2) ◽  
pp. 655-660 ◽  
Author(s):  
Oleg Gritsenko ◽  
Evert Jan Baerends
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Long Range ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Correlation Kernel ◽  
Exchange Correlation ◽  
Dependent Density

scholarly journals Long-range contribution to the exchange-correlation kernel of time-dependent density functional theory

2004 ◽  
Vol 69 (15) ◽  
Author(s):  
Silvana Botti ◽  
Francesco Sottile ◽  
Nathalie Vast ◽  
Valerio Olevano ◽  
Lucia Reining ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Long Range ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Correlation Kernel ◽  
Exchange Correlation ◽  
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.

An Additive Long-range Potential to Correct for the Charge-transfer Failure of Time-dependent Density Functional Theory

2010 ◽  
Vol 224 (3-4) ◽  
pp. 311-324 ◽  
Author(s):  
Andreas Dreuw ◽  
Jürgen Plötner ◽  
Michael Wormit ◽  
Martin Head-Gordon ◽  
Anthony Dean Dutoi
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Long Range ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Range Potential ◽  
Dependent Density
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