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Efficient and accurate surface hopping for long time nonadiabatic quantum dynamics.

Aaron Kelly¹, Thomas E Markland

¹Department of Chemistry, Stanford University, Stanford, California 94305, USA.

The Journal of Chemical Physics

|July 5, 2013

Summary

This study enhances nonadiabatic quantum dynamics simulations by combining the quantum-classical Liouville equation with a generalized quantum master equation. This computationally efficient method enables accurate long-time simulations for complex systems.

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Area of Science:

Quantum dynamics
Computational chemistry
Theoretical physics

Background:

The quantum-classical Liouville equation (QCLE) is a rigorous method for nonadiabatic quantum dynamics.
Its practical application is limited by unfavorable numerical scaling, restricting simulations to short times.
Existing methods like fewest-switches surface hopping struggle with accuracy for long-time dynamics.

Purpose of the Study:

To overcome the computational limitations of the QCLE for long-time nonadiabatic quantum dynamics.
To develop a more efficient and accurate approach for simulating complex quantum systems.
To enable tractable long-time simulations in nonadiabatic regimes.

Main Methods:

Combining the quantum-classical Liouville equation with a generalized quantum master equation (GQME).
Developing a formally exact treatment that improves numerical scaling.
Applying the enhanced method to a condensed phase charge transfer model.

Main Results:

Achieved dramatic improvements in computational efficiency for nonadiabatic regimes.
Made long-time quantum dynamics simulations of complex systems computationally tractable.
Demonstrated numerical exactness where standard methods failed.

Conclusions:

The combined QCLE-GQME approach significantly enhances the efficiency and applicability of surface hopping methods.
This method provides accurate long-time populations and rates for complex quantum systems.
The approach is crucial for advancing the study of nonadiabatic quantum dynamics in condensed phase systems.