TDDFT CALCULATION FOR OPTICAL ABSORPTION SPECTRA OF Na4 ISOMERS

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.

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Optical absorption spectra of boron clusters Bn (n = 2–5) for application in nano scintillator – a time dependent density functional theory study

The European Physical Journal B ◽

10.1140/epjb/e2016-70341-x ◽

2016 ◽

Vol 89 (9) ◽

Cited By ~ 4

Author(s):

Rajendra K. Shivade ◽

Brahmananda Chakraborty

Keyword(s):

Density Functional Theory ◽

Optical Absorption ◽

Absorption Spectra ◽

Density Functional ◽

Time Dependent ◽

Optical Absorption Spectra ◽

Density Functional Theory Study ◽

Functional Theory ◽

Boron Clusters ◽

Dependent Density

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Optical Absorption Spectra of V+4 Isomers: One Example of First-Principles Theoretical Spectroscopy with Time-Dependent Density Functional Theory

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2006.014 ◽

2006 ◽

Vol 3 (5) ◽

pp. 761-766 ◽

Cited By ~ 8

Author(s):

J. I. Martínez ◽

A. Castro ◽

A. Rubio ◽

J. A. Alonso

Keyword(s):

Density Functional Theory ◽

Optical Absorption ◽

Absorption Spectra ◽

First Principles ◽

Density Functional ◽

Time Dependent ◽

Optical Absorption Spectra ◽

Functional Theory ◽

Theoretical Spectroscopy ◽

Dependent Density

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

RSC Advances ◽

10.1039/c6ra15809a ◽

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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Optical Absorption Spectra of V+4 Isomers: One Example of First-Principles Theoretical Spectroscopy with Time-Dependent Density Functional Theory

Journal of Computational and Theoretical Nanoscience ◽

10.1166/jctn.2006.3058 ◽

2006 ◽

Vol 3 (5) ◽

pp. 761-766 ◽

Cited By ~ 1

Author(s):

J. I. Martínez ◽

A. Castro ◽

A. Rubio ◽

J. A. Alonso

Keyword(s):

Density Functional Theory ◽

Optical Absorption ◽

Absorption Spectra ◽

First Principles ◽

Density Functional ◽

Time Dependent ◽

Optical Absorption Spectra ◽

Functional Theory ◽

Theoretical Spectroscopy ◽

Dependent Density

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

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2018.11.005 ◽

2018 ◽

Vol 1146 ◽

pp. 27-36 ◽

Cited By ~ 1

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

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Self-interaction-corrected time-dependent density-functional-theory calculations of x-ray-absorption spectra

Physical Review A ◽

10.1103/physreva.76.022506 ◽

2007 ◽

Vol 76 (2) ◽

Cited By ~ 41

Author(s):

Guangde Tu ◽

Zilvinas Rinkevicius ◽

Olav Vahtras ◽

Hans Ågren ◽

Ulf Ekström ◽

...

Keyword(s):

Density Functional Theory ◽

Absorption Spectra ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Time Dependent ◽

Functional Theory ◽

X Ray ◽

X Ray Absorption ◽

Dependent Density

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

International Journal of Modern Physics B ◽

10.1142/s0217979204024537 ◽

2004 ◽

Vol 18 (07) ◽

pp. 1055-1067 ◽

Cited By ~ 1

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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