Momentum-resolved TDDFT algorithm in atomic basis for real time tracking of electronic excitation
Materials Science
2018-10-17 v4 Mesoscale and Nanoscale Physics
Optics
Abstract
Ultrafast electronic dynamics in solids lies at the core of modern condensed matter and materials physics. To build up a practical ab initio method for studying solids under photoexcitation, we develop a momentum-resolved real-time time dependent density functional theory (rt-TDDFT)algorithm using numerical atomic basis, together with the implementation of both the length and vector gauge of the electromagnetic field. When applied to simulate elementary excitations in two-dimensional materials such as graphene, different excitation modes, only distinguishable in momentum space, are observed. The momentum-resolved rt-TDDFT is important and computationally efficient for the study of ultrafast dynamics in extended systems.
Keywords
Cite
@article{arxiv.1702.08163,
title = {Momentum-resolved TDDFT algorithm in atomic basis for real time tracking of electronic excitation},
author = {Chao Lian and Shi-Qi Hu and Meng-Xue Guan and Sheng Meng},
journal= {arXiv preprint arXiv:1702.08163},
year = {2018}
}