Comparison and convergence of optical absorption spectra of noble metal nanoparticles computed using linear-response and real-time time-dependent density functional theories

2018 ◽  
Vol 1146 ◽  
pp. 27-36 ◽  
Author(s):  
K.L. Dimuthu M. Weerawardene ◽  
Christine M. Aikens
Keyword(s):  
Optical Absorption ◽  
Metal Nanoparticles ◽  
Real Time ◽  
Absorption Spectra ◽  
Linear Response ◽  
Density Functional ◽  
Time Dependent ◽  
Noble Metal Nanoparticles ◽  
Optical Absorption Spectra ◽  
Dependent Density

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.

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.

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