Time dependent DFT investigation of the optical response in pristine and Gd doped Al2O3

RSC Advances ◽  
2016 ◽  
Vol 6 (76) ◽  
pp. 72537-72543
Author(s):  
Sandip Kumavat ◽  
Sudip Chakraborty ◽  
Amol B. Rahane ◽  
Mrinalini D. Deshpande ◽  
Rajeev Ahuja
Keyword(s):  
Density Functional Theory ◽  
Optical Absorption ◽  
Absorption Spectra ◽  
Density Functional ◽  
Optical Response ◽  
Time Dependent ◽  
Optical Absorption Spectra ◽  
Functional Theory ◽  
Energy Configurations ◽  
Dependent Density

The optical absorption spectra and static polarizabilities for the lowest energy configurations of Al2O3 and Gd doped (Al2O3)n clusters (n = 1–10) are investigated based on the time-dependent density functional theory (TDDFT) formalism.

TDDFT CALCULATION FOR OPTICAL ABSORPTION SPECTRA OF Na4 ISOMERS

2012 ◽  
Vol 26 (13) ◽  
pp. 1250089 ◽  
Author(s):  
X. H. HONG ◽  
F. WANG ◽  
C. H. DU ◽  
B. C. GOU
Keyword(s):  
Optical Absorption ◽  
Absorption Spectra ◽  
Density Functional ◽  
Real Space ◽  
Good Explanation ◽  
Time Dependent ◽  
Optical Absorption Spectra ◽  
Functional Theory ◽  
Dependent Density ◽  
Good Agreement

The optical absorption spectra have been calculated for two isomers of Na 4 based on a real-space, real-time implementation of time-dependent density functional theory (TDDFT). We find that our spectra of two Na 4 isomers are in very good agreement with experimental spectra in peak positions and peak intensities. Our results give a good explanation of the discrepancy between the two experimental spectra. Furthermore, we discuss the influence of different isomers on the optical absorption spectra.

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.

scholarly journals Prediction of high-valent iron K-edge absorption spectra by time-dependent Density Functional Theory

2011 ◽  
Vol 40 (42) ◽  
pp. 11070 ◽  
Author(s):  
P. Chandrasekaran ◽  
S. Chantal E. Stieber ◽  
Terrence J. Collins ◽  
Lawrence Que, Jr. ◽  
Frank Neese ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Absorption Spectra ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Edge Absorption ◽  
High Valent ◽  
Dependent Density
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