3 years ago

Momentum-resolved TDDFT Algorithm for Real Time Tracking of Electronic Excitation.

Chao Lian, Meng-Xue Guan, Sheng Meng, Shi-Qi Hu

Ultrafast electronic dynamics in solids lies at the core of modern condensed matter and materials physics. To build up a practical \textit{ab initio} method for studying solids under photoexcitation, we develop momentum-resolved real-time time dependent density functional theory (rt-TDDFT) algorithm using numerical atomic basis, together with the implementation of both length and vector gauge of electromagnetic field. When applied to simulate elementary excitations in 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.

Publisher URL: http://arxiv.org/abs/1702.08163

DOI: arXiv:1702.08163v2

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