Momentum-resolved TDDFT algorithm in atomic basis for real time tracking of electronic excitation

摘要

Ultrafast electronic dynamics in solids lies at the core of modern condensedmatter and materials physics. To build up a practical ab initio method in thisfield, we develop the momentum-resolved real-time time dependent densityfunctional theory (rt-TDDFT), together with the implementation of length gaugeelectromagnetic field. When applied to simulate elementary excitation ingraphene, different excitation modes, only distinguishable in momentum space,are observed. The momentum-resolved rt-TDDFT is important and efficient for thestudy of ultrafast dynamics in extended systems.