Dynamic Multiscale Quantum Mechanics/Electromagnetics Simulation Method.

Area of Science:

• Computational Physics
• Quantum Chemistry
• Electromagnetics

Background:

• Accurate simulation of real-time dynamics in hybrid quantum mechanics/electromagnetics (QM/EM) systems is computationally challenging.
• Existing methods often struggle to consistently integrate quantum mechanical and classical electromagnetic behaviors.

Purpose of the Study:

• To generalize a hybrid QM/EM method for real-time dynamics simulation.
• To enable consistent integration of classical electromagnetic waves with quantum mechanical regions.

Main Methods:

• Utilized scalar and vector potentials to solve Maxwell's equations in the time domain.
• Employed the TDDFT-NEGF-EOM method for electronic dynamics in the quantum mechanical region.
• Implemented transient potential distributions and current density as interface boundary conditions.

Main Results:

• Successfully integrated classical electromagnetic waves into the quantum mechanical region.
• Achieved consistent determination of electromagnetic waves across the entire simulation domain.
• Seamlessly integrated charge distribution, current density, and potentials across temporal and spatial scales.

Conclusions:

• The generalized hybrid QM/EM method provides a unified computational framework for simulating real-time dynamics.
• This approach enables consistent and accurate modeling of coupled quantum and electromagnetic phenomena.
• Offers a powerful tool for studying complex systems at the nanoscale.