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General framework for quantifying dissipation pathways in open quantum systems. III. Off-diagonal subsystem-bath
Ignacio Gustin1, Chang Woo Kim2,3, Ignacio Franco1,4,5
1Department of Chemistry, University of Rochester, Rochester, New York 14627, USA.
The Journal of Chemical Physics
|January 15, 2026
Summary
This study enhances dissipation pathway theory by including environmental influences on molecular states. The new method accurately models energy flow and reduces computational costs for studying chemical dynamics.
Area of Science:
- Chemical Physics
- Theoretical Chemistry
- Quantum Dynamics
Background:
- The theory of dissipation pathways is crucial for understanding energy flow in molecular systems.
- Modeling molecular systems often requires accounting for off-diagonal subsystem-bath coupling.
- Previous theories may not fully capture environmental influences on transitions between subsystem states.
Purpose of the Study:
- To extend existing dissipation pathway theory by incorporating off-diagonal subsystem-bath coupling.
- To develop a method for systematically deriving master equations for population transfer and dissipation.
- To rigorously prove energy conservation and detailed balance within the derived equations.
Main Methods:
- Systematic derivation of master equations based on second-order perturbation theory.
- Incorporation of off-diagonal subsystem-bath couplings applicable to various models.
- Testing accuracy by comparison with the hierarchical equations of motion (HEOM) method.
Main Results:
- Accurate quantification of individual bath component contributions to overall dissipation.
- Significant reduction in computational cost compared to numerically exact methods like HEOM.
- Demonstrated applicability to model Hamiltonians with linearly coupled harmonic oscillator baths.
Conclusions:
- The extended theory accurately models dissipation in molecular systems with off-diagonal coupling.
- The method provides a computationally efficient alternative to exact methods for studying complex systems.
- Enables examination of how vibronic interactions influence non-adiabatic processes in realistic chemical scenarios.
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