scholarly journals Solid-state optical absorption from optimally tuned time-dependent range-separated hybrid density functional theory

2015 ◽  
Vol 92 (8) ◽  
Author(s):  
Sivan Refaely-Abramson ◽  
Manish Jain ◽  
Sahar Sharifzadeh ◽  
Jeffrey B. Neaton ◽  
Leeor Kronik
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Optical Absorption ◽  
Density Functional ◽  
Time Dependent ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Hybrid Density Functional

scholarly journals Solid-state chemistry of glassy antimony oxides

2015 ◽  
Vol 3 (43) ◽  
pp. 11349-11356 ◽  
Author(s):  
Chang-Eun Kim ◽  
Jonathan M. Skelton ◽  
Aron Walsh ◽  
Aloysius Soon
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Solid State ◽  
Electronic Structures ◽  
Density Functional ◽  
Solid State Chemistry ◽  
Hybrid Density Functional Theory ◽  
Functional Theory ◽  
Antimony Oxides ◽  
Hybrid Density Functional

Using hybrid density-functional theory (DFT) and ab initio molecular dynamics, we calculate and characterize glassy amorphous antimony oxides in elevated oxygen environments, and provide information on how their atomic and electronic structures change as a function of their oxygen environment.

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.

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