Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of push–pull phenylpolyenes in solution

2006 ◽  
Vol 425 (4-6) ◽  
pp. 267-272 ◽  
Author(s):  
Lara Ferrighi ◽  
Luca Frediani ◽  
Chiara Cappelli ◽  
Paweł Sałek ◽  
Hans Ågren ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Second Harmonic Generation ◽  
Harmonic Generation ◽  
Density Functional ◽  
Second Harmonic ◽  
Density Functional Theory Study ◽  
Functional Theory

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.

Effect of External Electric Field on Methane Conversion on IrO2(110) Surface: A Density Functional Theory Study

ACS Catalysis ◽  
2019 ◽  
Vol 9 (9) ◽  
pp. 8230-8242 ◽  
Author(s):  
Chen-Hao Yeh ◽  
Thong Minh Le Pham ◽  
Santhanamoorthi Nachimuthu ◽  
Jyh-Chiang Jiang
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
External Electric Field ◽  
Methane Conversion ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

Effects of the electric field on the properties of ZnO–graphene composites: a density functional theory study

2014 ◽  
Vol 16 (8) ◽  
pp. 3542-3548 ◽  
Author(s):  
Wei Geng ◽  
Xuefei Zhao ◽  
Wenyan Zan ◽  
Huanxiang Liu ◽  
Xiaojun Yao
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory
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