Momentum-resolved TDDFT Algorithm for Real Time Tr
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Posted On: 03/01/2017 7:52:24 PM
Momentum-resolved TDDFT Algorithm for Real Time Tracking of Electronic Excitation
Chao Lian, Shi-Qi Hu, Meng-Xue Guan, Sheng Meng
(Submitted on 27 Feb 2017)
Ultrafast electronic dynamics in solids lies at the core of modern condensed matter and materials physics. To build up a practical ab initio method in this field, we develop the momentum-resolved real-time time dependent density functional theory (rt-TDDFT), together with the implementation of length gauge electromagnetic field. When applied to simulate elementary excitation in graphene, different excitation modes, only distinguishable in momentum space, are observed. The momentum-resolved rt-TDDFT is important and efficient for the study of ultrafast dynamics in extended systems.
https://arxiv.org/abs/1702.08163
Chao Lian, Shi-Qi Hu, Meng-Xue Guan, Sheng Meng
(Submitted on 27 Feb 2017)
Ultrafast electronic dynamics in solids lies at the core of modern condensed matter and materials physics. To build up a practical ab initio method in this field, we develop the momentum-resolved real-time time dependent density functional theory (rt-TDDFT), together with the implementation of length gauge electromagnetic field. When applied to simulate elementary excitation in graphene, different excitation modes, only distinguishable in momentum space, are observed. The momentum-resolved rt-TDDFT is important and efficient for the study of ultrafast dynamics in extended systems.
https://arxiv.org/abs/1702.08163
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