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Updated: May 21, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Transition path and interface sampling of stochastic Schrödinger dynamics.
Robson Christie1, Peter G Bolhuis2, David T Limmer3,4,5,6
1Department of Mathematics, Imperial College London, London, United Kingdom.
We developed new methods to study rare transitions in quantum systems driven by noise. Our findings reveal deviations from standard laws at low temperatures due to quantum effects.
Area of Science:
- Quantum Physics
- Statistical Mechanics
- Computational Chemistry
Background:
- Markovian open quantum systems are fundamental in understanding complex quantum dynamics.
- Rare transitions in these systems are crucial for processes like chemical reactions and quantum computing.
- Stochastic Schrödinger dynamics are used to model quantum systems interacting with an environment.
Purpose of the Study:
- To extend transition path and interface sampling methods to stochastic Schrödinger dynamics.
- To investigate rare event transition mechanisms in open quantum systems.
- To quantitatively measure rate constants for these rare transitions.
Main Methods:
- Application of transition path and interface sampling techniques.
- Generation of trajectories using stochastic Schrödinger dynamics.
- Analysis of quantum Brownian motion in a quartic double-well potential coupled to a bath.
Main Results:
- Successfully applied interface and path sampling to stochastic Schrödinger equations.
- Identified significant departures from the Arrhenius law at low temperatures.
- Observed the influence of an anti-Zeno effect on transition rates.
Conclusions:
- Transition path and interface sampling are effective for studying rare events in quantum systems.
- Quantum effects, specifically the anti-Zeno effect, significantly alter transition dynamics at low temperatures.
- The study provides a quantitative framework for understanding rare transitions in noisy quantum systems.
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