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Computing Wigner distributions and time correlation functions using the quantum thermal bath method: application to

Marie Basire¹, Daniel Borgis, Rodolphe Vuilleumier

¹Theoretical Physical Chemistry Group, UMR 8640 CNRS-ENS-UPMC, École Normale Supérieure, Département de Chimie, Paris, France.

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|June 21, 2013

Summary

The quantum thermal bath (QTB) method accurately simulates vibrational quantum effects in molecular dynamics, capturing zero-point energy and tunneling for proton transfer systems. While spectral frequencies are accurate, slight overdamping is noted due to classical propagation.

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Area of Science:

Computational Chemistry
Quantum Dynamics
Spectroscopy

Background:

Molecular dynamics (MD) simulations traditionally use classical mechanics, neglecting crucial quantum vibrational effects.
Incorporating quantum effects in MD is computationally expensive, limiting its application.
The quantum thermal bath (QTB) method offers a computationally efficient approach to include quantum effects.

Purpose of the Study:

To evaluate the accuracy of the QTB method in reproducing quantum Wigner distributions for various model potentials.
To assess the performance and limitations of the QTB method for simulating quantum phenomena.
To compute the infrared spectrum of a proton transfer model and analyze the impact of QTB.

Main Methods:

Simulated molecular dynamics using Langevin dynamics coupled to a quantum thermal bath (QTB).
Assessed QTB's ability to reproduce quantum Wigner distributions for diverse model potentials.
Calculated infrared spectra for a multidimensional proton transfer model in gas and solution phases, using Wigner-distributed initial conditions.

Main Results:

The QTB method successfully sampled the Wigner distribution for systems with significant anharmonicities and environmental coupling.
QTB accounted for essential quantum effects like zero-point energy and tunneling in proton transfer simulations.
Computed quantum time correlation functions exhibited accurate short-time behavior and spectral frequencies but showed slight overdamping.

Conclusions:

The QTB method is effective for incorporating vibrational quantum effects in molecular dynamics, particularly for proton transfer.
The observed slight overdamping in spectral properties is attributed to the classical trajectory propagation approximation, not the QTB's initial condition sampling.
QTB provides a valuable, low-cost tool for studying quantum dynamics in complex chemical systems.