Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Related Concept Videos

Classical Mechanics

Classical Mechanics

Classical mechanics provides a mathematical description of the motion of bodies under the influence of forces. A key principle within this field is the work-energy theorem, which establishes a bridge between the net work done on an object and its kinetic energy.The work-energy theorem states that the net work done on a particle by all the forces acting on it equals the change in its kinetic energy.In simple terms, the work-energy theorem is a method to analyze the effects of forces on an...

The Quantum-Mechanical Model of an Atom

The Quantum-Mechanical Model of an Atom

Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra. Schrödinger...

Collisions in Multiple Dimensions: Introduction

Collisions in Multiple Dimensions: Introduction

It is far more common for collisions to occur in two dimensions; that is, the initial velocity vectors are neither parallel nor antiparallel to each other. Let's see what complications arise from this. The first idea is that momentum is a vector. Like all vectors, it can be expressed as a sum of perpendicular components (usually, though not always, an x-component and a y-component, and a z-component if necessary). Thus, when the statement of conservation of momentum is written for a problem,...

Equilibrium Conditions for a Particle

Equilibrium Conditions for a Particle

When an object is in equilibrium, it is either at rest or moving with a constant velocity. There are two types of equilibrium: static and dynamic. Static equilibrium occurs when an object is at rest, while dynamic equilibrium occurs when an object is moving with a constant velocity. In both cases, there must be a balance of forces acting on the object.
To understand the concept of equilibrium, let us first consider the forces acting on an object. When different forces act on an object, they can...

One-Degree-of-Freedom System

One-Degree-of-Freedom System

In mechanical engineering, one-degree-of-freedom systems form the basis of a wide range of electrical and mechanical components. Using these models, engineers can predict the behavior of various parts in a larger system, which gives them insight into how different forces interact with each other.
A one-degree-of-freedom system is defined by an independent variable that determines its state and behavior. One example of a one-degree-of-freedom system is a simple harmonic oscillator, such as a...

Stability of Equilibrium Configuration: Problem Solving

Stability of Equilibrium Configuration: Problem Solving

The stability of equilibrium configurations is an important concept in physics, engineering, and other related fields. In simple terms, it refers to the tendency of an object or system to return to its equilibrium position after being disturbed. The stability of an equilibrium configuration can be analyzed by considering the potential energy function of the system and examining its behavior near the equilibrium point.
Problem-solving in the context of the stability of equilibrium configuration...

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by

Same author

Revisiting the Maximum Hardness Principle: A Quantitative Analysis on Reaction Datasets.

Journal of computational chemistry·2026

Same author

Automated Discovery of Algorithms for Molecular Electronic Structure Calculations Using Physics-Informed Program Synthesis.

Journal of the American Chemical Society·2026

Same author

Tethered Gaussian wavepackets for quantum dynamics simulations: Sticking together for better convergence.

The Journal of chemical physics·2025

Same author

Exploring New Algorithms for Molecular Vibrational Spectroscopy Using Physics-Informed Program Synthesis.

Journal of chemical theory and computation·2024

Same author

Integrated computational and experimental design of fluorescent heteroatom-functionalised maleimide derivatives.

Chemical science·2024

Same author

Contact-Map-Driven Exploration of Heterogeneous Protein-Folding Paths.

Journal of chemical theory and computation·2024

Search research articles

Related Experiment Video

Updated: May 25, 2026

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Published on: June 8, 2018

Trajectory-guided configuration interaction simulations of multidimensional quantum dynamics.

Scott Habershon¹

¹Centre for Computational Chemistry, School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom. scott.habershon@bristol.ac.uk

The Journal of Chemical Physics

|February 11, 2012

Summary

This summary is machine-generated.

We developed a new method for simulating complex quantum systems by using direct-dynamics trajectories to guide wavefunction propagation. This approach accurately models multidimensional quantum systems, including tunneling in systems with many coupled degrees of freedom.

More Related Videos

MPI CyberMotion Simulator: Implementation of a Novel Motion Simulator to Investigate Multisensory Path Integration in Three Dimensions

MPI CyberMotion Simulator: Implementation of a Novel Motion Simulator to Investigate Multisensory Path Integration in Three Dimensions

Published on: May 10, 2012

Related Experiment Videos

Last Updated: May 25, 2026

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Published on: June 8, 2018

MPI CyberMotion Simulator: Implementation of a Novel Motion Simulator to Investigate Multisensory Path Integration in Three Dimensions

MPI CyberMotion Simulator: Implementation of a Novel Motion Simulator to Investigate Multisensory Path Integration in Three Dimensions

Published on: May 10, 2012

Area of Science:

Quantum mechanics
Computational chemistry
Theoretical physics

Background:

Modeling multidimensional quantum systems is computationally challenging.
Accurate potential energy surface (PES) representation is crucial for quantum dynamics.
Existing methods often struggle with high-dimensional systems.

Purpose of the Study:

To develop an efficient and accurate approach for modeling multidimensional quantum systems.
To guide wavefunction propagation using dynamically relevant configurations.
To enable accurate simulations of complex quantum phenomena like tunneling.

Main Methods:

Direct-dynamics trajectories are used to sample relevant configurations on the PES.
An n-mode representation of the PES is constructed using a greedy algorithm.
The time-dependent Schrödinger equation is solved via configuration interaction expansion, with basis functions from 1-mode PES contributions.

Main Results:

The proposed approach was successfully applied to a 20-dimensional benchmark problem.
The method accurately describes tunneling in systems with coupled degrees of freedom.
This technique provides a robust way to model complex quantum dynamics.

Conclusions:

The direct-dynamics guided wavefunction propagation is an effective method for multidimensional quantum systems.
This approach offers a significant improvement for simulating quantum phenomena.
The method is validated by its successful application to a challenging benchmark problem.