scholarly journals Erratum: “Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals” [J. Chem. Phys. 143, 204107 (2015)]

2016 ◽  
Vol 144 (21) ◽  
pp. 219902
Author(s):  
T. J. Zuehlsdorff ◽  
N. D. M. Hine ◽  
M. C. Payne ◽  
P. D. Haynes
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Chem Phys ◽  
Time Dependent ◽  
Linear Scaling ◽  
Functional Theory ◽  
Dependent Density

scholarly journals Linear-scaling time-dependent density-functional theory in the linear response formalism

2013 ◽  
Vol 139 (6) ◽  
pp. 064104 ◽  
Author(s):  
T. J. Zuehlsdorff ◽  
N. D. M. Hine ◽  
J. S. Spencer ◽  
N. M. Harrison ◽  
D. J. Riley ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Linear Response ◽  
Density Functional ◽  
Time Dependent ◽  
Linear Scaling ◽  
Functional Theory ◽  
Dependent Density

scholarly journals Correction: Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations

2021 ◽  
Author(s):  
Junjie Yang ◽  
Zheng Pei ◽  
Jingheng Deng ◽  
Yuezhi Mao ◽  
Qin Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Real Time ◽  
Density Functional ◽  
Chem Phys ◽  
Time Dependent ◽  
Functional Theory ◽  
Phys Chem Chem Phys ◽  
Dependent Density

Correction for ‘Analysis and visualization of energy densities. I. Insights from real-time time-dependent density functional theory simulations’ by Junjie Yang et al., Phys. Chem. Chem. Phys., 2020, 22, 26838–26851, DOI: 10.1039/d0cp04206d.

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.

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