Real time scissor correction in TD-DFT

We demonstrate how the scissor correction to the optical band gap, common in linear-response time-dependent density functional theory (TD-DFT), may be extended to the domain of real-time TD-DFT. This requires modifying both the eigenvalues and momentum matrix elements of the underlying basis set. It...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2019-05, Vol.31 (21), p.214002-214002
Main Authors: Wang, C-Y, Elliott, P, Sharma, S, Dewhurst, J K
Format: Article
Language:English
Subjects:
DFT
method development
optics
real-time dynamics
response function
scissor correction
TD-DFT
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Summary:We demonstrate how the scissor correction to the optical band gap, common in linear-response time-dependent density functional theory (TD-DFT), may be extended to the domain of real-time TD-DFT. This requires modifying both the eigenvalues and momentum matrix elements of the underlying basis set. It provides a simple and computationally economical approach for calculating accurate electron dynamics in solids. We demonstrate the importance of this correction for prototypical semiconductors, diamond and silicon, where the energy absorption in both the linear and non-linear regimes is examined. We also show that for a particular system, ZnSe, using the adiabatic local density approximation together with a scissor correction can be advantageous over other approximations, as the underlying quasi-particle band structure is more accurate.
ISSN:0953-8984
1361-648X
DOI:10.1088/1361-648X/ab048a