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A Semiclassical Framework for Mixed Quantum Classical Dynamics
Shreyas Malpathak1, Matthew S Church2, Nandini Ananth1
1Department of Chemistry and Chemical Biology, Baker Laboratory, Cornell University Ithaca, New York 14853, United States.
The Journal of Physical Chemistry. A
|September 7, 2022
Summary
This study introduces modified Filinov filtration for mixed quantum-classical simulations. This method efficiently models complex chemical systems by adjusting quantum treatment for different parts of the system.
Area of Science:
- Computational Chemistry
- Quantum Dynamics
- Chemical Physics
Background:
- Semiclassical (SC) approximations for quantum dynamics present a trade-off between accuracy and computational cost.
- Existing methods are either highly accurate but expensive or computationally efficient but limited in describing quantum effects.
Purpose of the Study:
- To develop a flexible mixed quantum-classical SC theory for complex chemical systems.
- To enable accurate and efficient simulations of high-dimensional quantum processes.
Main Methods:
- Introduction of modified Filinov filtration to construct mixed quantum-classical SC theories.
- Application of different quantization levels to different subsystems without ad hoc interaction terms.
Main Results:
- Demonstration of systematic tuning between quantum and classical SC behavior.
- Development of a method that balances computational efficiency with accurate quantum effect description.
Conclusions:
- Modified Filinov filtration offers a practical approach for simulating complex chemical dynamics.
- This method provides a pathway to accurate and computationally efficient simulations of high-dimensional quantum processes.
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