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Real-Time GW-Ehrenfest-Fan-Migdal Method for Nonequilibrium 2D Materials.

Enrico Perfetto^1,2, Gianluca Stefanucci^1,2

¹Dipartimento di Fisica, Università di Roma Tor Vergata, Via della Ricerca Scientifica 1, 00133 Rome, Italy.

|July 26, 2023

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This study introduces an advanced quantum simulation method for two-dimensional (2D) materials, crucial for optoelectronics. It accurately models light-matter interactions, enabling better design of next-generation devices.

Area of Science:

Quantum chemistry and condensed matter physics.
Materials science and nanotechnology.
Computational physics and quantum many-body theory.

Background:

Understanding photoexcited low-dimensional systems is key for advanced optoelectronics.
Accurate first-principles predictions are hindered by complex light-matter, electron-electron, and electron-nuclear interactions.
Existing methods struggle to simultaneously account for quantum coherence and non-Markovian effects.

Purpose of the Study:

To develop and present an advanced ab initio many-body method for quantum simulations.
To treat electrons and nuclei on equal footing, preserving fundamental conservation laws like total energy.
To simulate the complex dynamics in photoexcited two-dimensional (2D) materials.

Main Methods:

Keywords:

dynamical screening lattice heating non-Markovian dynamics phonon-induced decoherence two-dimensional systems ultrafast carrier dynamics

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An advanced ab initio many-body method incorporating quantum coherence and non-Markovian effects.

Simultaneous treatment of electrons and nuclei to conserve total energy.

Real-time simulations of multivalley dynamics in molybdenum disulfide (MoS2) monolayer.

Main Results:

A parameter-free description of the coherent-to-incoherent crossover in MoS2.
Elucidation of microscopic and collective excitations' roles in dephasing and thermalization.
Demonstration of the method's capability in complex quantum simulations.

Conclusions:

The developed method offers a significant advancement for simulating photoexcited 2D materials.
This provides crucial insights for functionalizing and integrating novel 2D materials in optoelectronics.
The framework enables accurate, fundamental understanding of quantum dynamics in materials.