Solving the Wigner equation for chemically relevant scenarios: Dynamics in 2D

Area of Science:

• Quantum mechanics
• Computational chemistry
• Semiconductor physics

Background:

• The signed particle Monte Carlo (SPMC) method models electron dynamics in semiconductors.
• Existing SPMC methods face challenges with stability and memory in higher dimensions.

Purpose of the Study:

• To enhance the SPMC method for stable, high-dimensional quantum phase-space simulations.
• To reduce memory demands for simulating chemically relevant systems.

Main Methods:

• Implemented an unbiased propagator to improve SPMC trajectory stability.
• Utilized machine learning to decrease memory requirements for Wigner potential manipulation.
• Performed simulations on a 2D double-well model for proton transfer.

Main Results:

• Achieved stable pico-second-long trajectories in 2D simulations.
• Demonstrated a significant reduction in computational memory demands.
• Validated the enhanced SPMC approach on a relevant chemical model.

Conclusions:

• The improved SPMC method offers a stable and computationally efficient approach for quantum phase-space simulations.
• This advancement facilitates the study of complex dynamics in chemically relevant scenarios.
• The method shows promise for future high-dimensional quantum simulations.