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Electron dynamics in extended systems within real-time time-dependent density functional theory

Authors :
Kononov, Alina
Lee, Cheng-Wei
Santos, Tatiane Pereira dos
Robinson, Brian
Yao, Yifan
Yao, Yi
Andrade, Xavier
Baczewski, Andrew David
Constantinescu, Emil
Correa, Alfredo A.
Kanai, Yosuke
Modine, Normand
Schleife, Andre
Publication Year :
2022

Abstract

Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density functional theory has emerged as a promising first-principles framework to describe electron real-time dynamics. Here we discuss recent implementations around this approach, in particular in the context of complex, extended systems. Results include an analysis of the computational cost associated with numerical propagation and when using absorbing boundary conditions. We extensively explore the shortcomings for describing electron-electron scattering in real time and compare to many-body perturbation theory. Modern improvements of the description of exchange and correlation are reviewed. In this work, we specifically focus on the Qb@ll code, which we have mainly used for these types of simulations over the last years, and we conclude by pointing to further progress needed going forward.

Details

Database :
arXiv
Publication Type :
Report
Accession number :
edsarx.2205.04386
Document Type :
Working Paper