Real time scissor correction in TD-DFT
At a Glance
Section titled āAt a Glanceā| Metadata | Details |
|---|---|
| Publication Date | 2019-02-05 |
| Journal | Journal of Physics Condensed Matter |
| Authors | C. Y. Wang, Peter Elliott, S. Sharma, J. K. Dewhurst |
| Institutions | Max-Born-Institute for Nonlinear Optics and Short Pulse Spectroscopy, Max Planck Institute of Microstructure Physics |
| Citations | 20 |
Abstract
Section titled āAbstractāWe 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.