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Related Experiment Video

Updated: Jun 4, 2026

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Published on: June 8, 2018

A method to compute probability current in generic coordinates.

Marc Nadal-Ferret¹, Ricard Gelabert, Miquel Moreno

¹Departament de Química, Universitat Autònoma de Barcelona, Bellaterra (Barcelona), Spain.

The Journal of Chemical Physics

|February 24, 2011

Summary

This summary is machine-generated.

A new method computes probability current and total flux for multi-particle systems by transforming coordinates. This quantum dynamics approach accurately quantifies flux contributions, including tunneling and classical parts.

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Area of Science:

Quantum mechanics
Chemical physics
Computational chemistry

Background:

Calculating probability current and flux in many-particle systems is computationally challenging.
Existing methods lack efficient scaling for complex quantum dynamics.

Purpose of the Study:

To develop a novel method for computing probability current and total flux in systems with particles of different masses.
To apply and validate this method in a complex quantum dynamics study.

Main Methods:

Transformation of the wave function and its gradient to a mass-weighted coordinate system.
Application to a 6-dimensional quantum dynamics model of proton-wire operation in Green Fluorescent Protein.
Utilizing an adaptive Monte Carlo method to solve the flux integral.

Main Results:

The methodology was successfully applied to a nontrivial quantum dynamics problem.
Comparison of total reactive flux with the time derivative of survival probability showed satisfactory agreement.
The new method allows quantitative division of flux into positive/negative and tunneling/classical contributions.

Conclusions:

The presented method provides an adequate and accurate way to compute probability current and total flux.
The adaptive Monte Carlo approach offers favorable scaling properties for future applications.
This work enables a more detailed analysis of reaction dynamics, distinguishing tunneling and classical pathways.