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Related Experiment Video

Updated: Mar 27, 2026

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Published on: June 8, 2018

Quantum Dynamics with Gaussian Bases Defined by the Quantum Trajectories.

Bing Gu¹, Sophya Garashchuk¹

¹Department of Chemistry & Biochemistry, University of South Carolina , Columbia, South Carolina 29208, United States.

The Journal of Physical Chemistry. A

|January 7, 2016

Summary

Developing efficient high-dimensional bases for quantum dynamics is challenging. This study introduces time-dependent Gaussian bases guided by quantum trajectories, offering a compact wave function representation for molecular motion.

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Area of Science:

Quantum dynamics
Computational chemistry
Molecular modeling

Background:

Accurate simulation of molecular and fragment motion, especially large amplitude motion, necessitates efficient high-dimensional bases.
Existing methods often rely on Gaussian bases with parameters optimized via classical trajectories or variational equations, which can be computationally intensive.

Purpose of the Study:

To develop a novel, general approach for constructing efficient high-dimensional bases in quantum dynamics.
To utilize quantum or Bohmian trajectories for guiding the construction of time-dependent Gaussian bases.

Main Methods:

Defining time-dependent Gaussian bases through an ensemble of quantum or Bohmian trajectories.
Extracting quantum trajectories from a wave function expanded in a basis.
Using these trajectories to guide the optimization of compact Gaussian bases.

Main Results:

Demonstrated the ability of quantum trajectories to provide a compact representation of the wave function.
Successfully illustrated the application of trajectory-guided Gaussian bases on several model problems.
Showcased a practical method for constructing efficient bases despite the general impracticality of exact quantum trajectory dynamics.

Conclusions:

The proposed method offers a general and efficient approach to constructing high-dimensional bases for quantum dynamics.
Guiding Gaussian bases with quantum trajectories provides a compact and effective representation for wave function evolution.
This technique holds promise for advancing the study of large amplitude molecular motion.