Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Electrostatic Boundary Conditions01:16

Electrostatic Boundary Conditions

1.0K
Consider an external electric field propagating through a homogeneous medium. When the electric field crosses the surface boundary of the medium, it undergoes a discontinuity. The electric field can be resolved into normal and tangential components. The amount by which the field changes at any boundary is given by the difference between the field components above and below the surface boundary.
The surface integral of an electric field is given by Gauss's law in integral form and is related to...
1.0K
Electrostatic Boundary Conditions in Dielectrics01:27

Electrostatic Boundary Conditions in Dielectrics

2.0K
When an electric field passes from one homogeneous medium to another, crossing the boundary between the two mediums imparts a discontinuity in the electric field. This results in electrostatic boundary conditions that depend on the type of mediums the field propagates through.
Consider a case where both the mediums across a boundary are two different dielectric materials. Recall that the electric field and electric displacement are proportional and related through the material's permittivity....
2.0K
Coupled Reactions01:17

Coupled Reactions

10.9K
Cellular processes such as building and breaking down complex molecules occur through stepwise chemical reactions. Some of these chemical reactions are spontaneous and release energy, whereas others require energy to proceed. Cells often couple the energy-releasing reaction with the energy-requiring one to carry out important cell functions. 
Energy in adenosine triphosphate or ATP molecules is easily accessible to do work. ATP powers the majority of energy-requiring cellular reactions....
10.9K
Thermodynamic Potentials01:26

Thermodynamic Potentials

1.7K
Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...
1.7K
Energy Diagrams - II01:10

Energy Diagrams - II

14.1K
Energy diagrams are important to understand the dynamics of a system. The topology of an energy diagram helps illustrate the equilibrium points of the system.
The point in the energy diagram at which the system’s potential energy is the lowest is known as the local minima. The system tends to stay in this position indefinitely unless acted upon by a net force. The slope of the potential energy diagram at the local minima is zero, indicating that zero net force is acting on the system. The...
14.1K
Potential-Energy Criterion for Equilibrium01:16

Potential-Energy Criterion for Equilibrium

967
Potential energy or potential function plays an essential role in determining the stability of a mechanical system. If a system is subjected to both gravitational and elastic forces, the potential function of the system can be expressed as the algebraic sum of gravitational and elastic potential energy. If the system is in equilibrium and is displaced by a small amount, then the work done on the system equals the negative of the change in the system's potential energy from the initial to the...
967

You might also read

Related Articles

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

Sort by
Same author

QuTree: A tree tensor network package.

The Journal of chemical physics·2024
Same author

Symmetries in the multi-configurational time-dependent Hartree wavefunction representation and propagation.

The Journal of chemical physics·2021
Same author

Direct product-type grid representations for angular coordinates in extended space and their application in the MCTDH approach.

The Journal of chemical physics·2021
Same author

Non-adiabatic transitions in the reaction of fluorine with methane.

The Journal of chemical physics·2020
Same author

The multi-configurational time-dependent Hartree approach in optimized second quantization: Imaginary time propagation and particle number conservation.

The Journal of chemical physics·2020
Same author

Vibronic coupling in the F·CH<sub>4</sub> prereactive complex.

The Journal of chemical physics·2019

Related Experiment Video

Updated: Feb 23, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.8K

Neural network based coupled diabatic potential energy surfaces for reactive scattering.

Tim Lenzen1, Uwe Manthe1

  • 1Theoretische Chemie, Fakultät für Chemie, Universität Bielefeld, Universitätsstraße 25, D-33615 Bielefeld, Germany.

The Journal of Chemical Physics
|September 3, 2017
PubMed
Summary

This study introduces a neural network approach for constructing potential energy surfaces for chemical reactions. The method accurately models vibronic coupling, crucial for understanding reactive collisions, though conical intersections require symmetry constraints.

More Related Videos

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

6.0K
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

8.4K

Related Experiment Videos

Last Updated: Feb 23, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.8K
Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

6.0K
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

8.4K

Area of Science:

  • Computational Chemistry
  • Theoretical Chemistry
  • Quantum Mechanics

Background:

  • Accurate potential energy surfaces (PES) are essential for simulating reactive collisions.
  • Vibronic coupling and conical intersections significantly influence reaction dynamics.
  • Traditional methods for constructing coupled PES can be computationally intensive.

Purpose of the Study:

  • To develop a novel, data-driven approach for constructing vibronically coupled potential energy surfaces.
  • To utilize neural networks for generating diabatic potential energy matrices.
  • To investigate the accuracy and limitations of this method for chemical reactions.

Main Methods:

  • Employed a neural network (NN) trained on adiabatic electronic energies.
  • Utilized the 'diabatization by the Ansatz' approach for training.
  • Applied the method to the H2+Cl reaction, known for its conical intersection.

Main Results:

  • The NN approach accurately reproduced adiabatic reference energies with high fidelity (RMSE < 1 meV) using 5000 data points and a specific NN architecture.
  • Coupled diabatic potential energies exhibited smooth variations with nuclear coordinates.
  • A key limitation was the inaccurate representation of the conical intersection as a weakly avoided crossing, which was resolved by incorporating symmetry constraints.

Conclusions:

  • The proposed neural network scheme offers an efficient route to constructing vibronically coupled PES.
  • The accuracy is sensitive to data quantity and NN complexity.
  • Incorporating symmetry constraints is vital for correctly describing features like conical intersections.