rt-TDDFT simulations show ultrafast laser excitation induces C3v symmetry breaking in NV- centers via minority-spin electron promotion, dynamic Jahn-Teller distortions, and propagating coherent phonons at ~2 Å/fs.
Momentum-resolved TDDFT algorithm in atomic basis for real time tracking of electronic excitation
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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.
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cond-mat.mtrl-sci 1years
2025 1verdicts
UNVERDICTED 1representative citing papers
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Ultrafast Laser Induces Macroscopic Symmetry-Breaking of Diamond Color Centers
rt-TDDFT simulations show ultrafast laser excitation induces C3v symmetry breaking in NV- centers via minority-spin electron promotion, dynamic Jahn-Teller distortions, and propagating coherent phonons at ~2 Å/fs.