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- W4385264549 abstract "Quantum simulations of photoexcited low-dimensional systems are pivotal for understanding how to functionalize and integrate novel two-dimensional (2D) materials in next-generation optoelectronic devices. First-principles predictions are extremely challenging due to the simultaneous interplay of light–matter, electron–electron, and electron–nuclear interactions. We here present an advanced ab initio many-body method that accounts for quantum coherence and non-Markovian effects while treating electrons and nuclei on equal footing, thereby preserving fundamental conservation laws like the total energy. The impact of this advancement is demonstrated through real-time simulations of the complex multivalley dynamics in a molybdenum disulfide (MoS2) monolayer pumped above gap. Within a single framework, we provide a parameter-free description of the coherent-to-incoherent crossover, elucidating the role of microscopic and collective excitations in the dephasing and thermalization processes." @default.
- W4385264549 created "2023-07-27" @default.
- W4385264549 creator A5012378002 @default.
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- W4385264549 date "2023-07-26" @default.
- W4385264549 modified "2023-09-27" @default.
- W4385264549 title "Real-Time <i>GW</i>-Ehrenfest-Fan-Migdal Method for Nonequilibrium 2D Materials" @default.
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- W4385264549 doi "https://doi.org/10.1021/acs.nanolett.3c01772" @default.
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- W4385264549 hasPublicationYear "2023" @default.
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