scholarly journals Ab initiosecond-order nonlinear optics in solids: Second-harmonic generation spectroscopy from time-dependent density-functional theory

2010 ◽  
Vol 82 (23) ◽  
Author(s):  
Eleonora Luppi ◽  
Hannes Hübener ◽  
Valérie Véniard
Keyword(s):  
Density Functional Theory ◽  
Nonlinear Optics ◽  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Density Functional ◽  
Second Harmonic ◽  
Time Dependent ◽  
Functional Theory ◽  
Second Harmonic Generation Spectroscopy ◽  
Dependent Density

Second-Harmonic Generation Spectroscopy from Time-Dependent Density-Functional Theory

2011 ◽  
Vol 1370 ◽  
Author(s):  
E. Luppi ◽  
H. Hübener ◽  
M. Bertocchi ◽  
E. Degoli ◽  
S. Ossicini ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Density Functional ◽  
Second Harmonic ◽  
Chem Phys ◽  
Local Fields ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

ABSTRACTWe developed an ab initio formalism based on Time-Dependent Density-Functional Theory for the calculation of the second-order susceptibility Χ(2) (Luppi et al. J. Chem. Phys. 132, 241104(2010)). We apply this formalism to the calculation of second-harmonic generation spectra of hexagonal SiC polytypes, ZnGeP2 (ZGP) and GaP. Starting from the independent-particle approximation, we include manybody effects, such as quasiparticle via the scissors operator, crystal local fields and excitons. We consider two different types of kernels: the ALDA and the “long-range” kernel. We analyze the effects of the different electron-electron descriptions in the spectra, finding good agreement with experiments.

Second-order nonlinear optical properties of Stenhouse photoswitches: insights from density functional theory

2018 ◽  
Vol 20 (43) ◽  
pp. 27658-27667 ◽  
Author(s):  
Claire Tonnelé ◽  
Benoît Champagne ◽  
Luca Muccioli ◽  
Frédéric Castet
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Harmonic Generation ◽  
Density Functional ◽  
Nonlinear Optical ◽  
Second Harmonic ◽  
Nonlinear Optical Properties ◽  
Time Dependent ◽  
Functional Theory ◽  
Dependent Density

Nonlinear optical properties of Stenhouse photoswitches are computed using time-dependent density functional theory, revealing large variations in the amplitude and symmetry of the second harmonic generation responses.

scholarly journals Performance of polarisation functionals for linear and nonlinear optical properties of bulk zinc chalcogenides ZnX (X = S, Se, and Te)

2016 ◽  
Vol 18 (31) ◽  
pp. 21179-21189 ◽  
Author(s):  
M. Grüning ◽  
C. Attaccalite
Keyword(s):  
Optical Properties ◽  
Second Harmonic Generation ◽  
Dielectric Function ◽  
Harmonic Generation ◽  
Nonlinear Optical ◽  
Second Harmonic ◽  
Time Dependent ◽  
Functional Theory ◽  
Linear And Nonlinear ◽  
Dependent Density

We calculated the frequency dependent macroscopic dielectric function and second-harmonic generation of cubic ZnS, ZnSe and ZnTe within time-dependent density-polarisation functional theory.

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