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Path Integrals for Nonadiabatic Dynamics: Multistate Ring Polymer Molecular Dynamics.

Nandini Ananth¹

¹Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York, USA;

Annual Review of Physical Chemistry

|January 26, 2022

Summary

This summary is machine-generated.

This review explores path-integral methods for simulating nonadiabatic dynamics using classical molecular dynamics. Multistate ring polymer methods offer a promising approach for calculating thermal correlation functions.

Keywords:

excited-state dynamics mapping variables nonadiabatic dynamics path integrals real-time correlation functions semiclassical theory

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Area of Science:

Chemical Physics
Quantum Dynamics
Computational Chemistry

Background:

Simulating nonadiabatic dynamics is crucial for understanding chemical reactions.
Traditional methods struggle with accuracy and computational cost.
Accurate modeling requires incorporating quantum effects of nuclei and electronic states.

Purpose of the Study:

To review recent path-integral-based methods for condensed-phase nonadiabatic dynamics.
To present multistate ring polymer molecular dynamics (RPMD) methods.
To discuss the applications and limitations of these semiclassical techniques.

Main Methods:

Utilizing path-integral-based methods.
Employing classical molecular dynamics trajectories in an extended phase space.
Deriving an exact, continuous, Cartesian variable path-integral representation for the canonical partition function.
Developing multistate ring polymer molecular dynamics (RPMD) for thermal correlation functions.

Main Results:

Established an exact statistical foundation for simulating coupled electronic-nuclear systems.
Developed multistate RPMD methods for approximate real-time thermal correlation functions.
Demonstrated the promise and successful applications of these novel simulation techniques.

Conclusions:

Path-integral-based methods, particularly multistate RPMD, show significant promise for nonadiabatic dynamics.
These methods offer a computationally tractable route to study complex quantum systems.
Further research is needed to fully explore their capabilities and address limitations.