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Semiclassical dynamics in Wigner phase space II: Nonadiabatic hybrid Wigner dynamics
Shreyas Malpathak1, Nandini Ananth1
1Department of Chemistry and Chemical Biology, Baker Laboratory, Cornell University, Ithaca, New York 14853, USA.
The Journal of Chemical Physics
|September 5, 2024
Summary
We introduce Nonadiabatic Hybrid Wigner Dynamics (NHWD) for simulating quantum systems. This method accurately models complex dynamics, especially when nuclear modes strongly couple to electronic states, advancing semiclassical simulations.
Area of Science:
- Chemical Physics
- Quantum Dynamics
- Computational Chemistry
Background:
- Semiclassical (SC) methods are crucial for simulating complex quantum systems.
- Previous work introduced Adiabatic Hybrid Wigner Dynamics (AHWD) for mixed quantized dynamics.
- Extending these methods to nonadiabatic processes is essential for broader applicability.
Purpose of the Study:
- To develop and validate a new semiclassical framework for nonadiabatic mixed quantized dynamics.
- To introduce two variants of Nonadiabatic Hybrid Wigner Dynamics (NHWD): NHWD(E) and NHWD(V).
- To assess the accuracy of these methods for various quantum dynamics models.
Main Methods:
- Developed Nonadiabatic Hybrid Wigner Dynamics (NHWD) by extending the AHWD framework.
- Introduced NHWD(E) quantizing only electronic states and NHWD(V) quantizing electronic states and coupled nuclear modes.
- Applied methods to scattering models and spin-boson models to evaluate performance.
Main Results:
- NHWD(E) demonstrated accuracy for scattering and spin-boson models.
- NHWD(V) was necessary for accurately capturing long-time dynamics in systems with strongly coupled nuclear-electronic states.
- The combined AHWD and NHWD frameworks offer a powerful approach for high-dimensional semiclassical simulations.
Conclusions:
- NHWD provides an accurate and versatile tool for simulating nonadiabatic quantum dynamics.
- The choice between NHWD(E) and NHWD(V) depends on the specific system's coupling characteristics.
- These hybrid Wigner dynamics methods represent a significant advancement in simulating systems with substantial quantum effects.
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