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

The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

42.8K
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.
42.8K
The de Broglie Wavelength02:32

The de Broglie Wavelength

26.1K
In the macroscopic world, objects that are large enough to be seen by the naked eye follow the rules of classical physics. A billiard ball moving on a table will behave like a particle; it will continue traveling in a straight line unless it collides with another ball, or it is acted on by some other force, such as friction. The ball has a well-defined position and velocity or well-defined momentum, p = mv, which is defined by mass m and velocity v at any given moment. This is the typical...
26.1K
The Pauli Exclusion Principle03:06

The Pauli Exclusion Principle

44.6K
The arrangement of electrons in the orbitals of an atom is called its electron configuration. We describe an electron configuration with a symbol that contains three pieces of information:
44.6K
The Uncertainty Principle04:08

The Uncertainty Principle

23.6K
Werner Heisenberg considered the limits of how accurately one can measure properties of an electron or other microscopic particles. He determined that there is a fundamental limit to how accurately one can measure both a particle’s position and its momentum simultaneously. The more accurate the measurement of the momentum of a particle is known, the less accurate the position at that time is known and vice versa. This is what is now called the Heisenberg uncertainty principle. He...
23.6K
Equilibrium Conditions for a Particle01:23

Equilibrium Conditions for a Particle

1.3K
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...
1.3K
State Space Representation01:27

State Space Representation

264
The frequency-domain technique, commonly used in analyzing and designing feedback control systems, is effective for linear, time-invariant systems. However, it falls short when dealing with nonlinear, time-varying, and multiple-input multiple-output systems. The time-domain or state-space approach addresses these limitations by utilizing state variables to construct simultaneous, first-order differential equations, known as state equations, for an nth-order system.
Consider an RLC circuit, a...
264

You might also read

Related Articles

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

Sort by
Same author

Quantum-Electrodynamical Time-Dependent Density Functional Theory Description of Molecules in Optical Cavities.

Journal of chemical theory and computation·2026
Same author

Time-dependent density functional theory investigation of the formation of H3+ from alkanes.

The Journal of chemical physics·2025
Same author

Time-dependent density-functional study of intermolecular Coulombic decay for 2a1 ionized water dimer.

The Journal of chemical physics·2025
Same author

CH(A) Radical Formation in Coulomb Explosion from Butane Seeded Plasma Generated with Chirp-Controlled Ultrashort Laser Pulses.

ACS omega·2025
Same author

Erratum: "Real-space, real-time approach to quantum-electrodynamical time-dependent density functional theory" [J. Chem. Phys. 157, 194106 (2022)].

The Journal of chemical physics·2023
Same author

Laser-Driven Petahertz Electron Ratchet Nanobubbles.

Nano letters·2022

Related Experiment Video

Updated: Aug 20, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

12.9K

Real-space, real-time approach to quantum-electrodynamical time-dependent density functional theory.

Justin Malave1, Alexander Ahrens1, Daniel Pitagora1

  • 1Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, USA.

The Journal of Chemical Physics
|November 22, 2022
PubMed
Summary

This study introduces a new quantum-electrodynamical time-dependent density functional theory method. It accurately models molecules in cavities, detailing optical properties and light interactions.

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

5.7K
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

8.3K

Related Experiment Videos

Last Updated: Aug 20, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

12.9K
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

5.7K
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

8.3K

Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Materials Science

Background:

  • Accurate simulation of quantum systems is crucial for understanding molecular behavior.
  • Modeling molecules within confined environments (cavities) presents unique challenges.
  • Existing methods may struggle with the complex interactions between light and matter in such systems.

Purpose of the Study:

  • To develop and validate a novel computational approach for quantum-electrodynamical time-dependent density functional theory.
  • To accurately simulate the behavior of molecules placed inside optical cavities.
  • To investigate key optical and electronic properties influenced by cavity environments.

Main Methods:

  • Solving quantum-electrodynamical time-dependent density functional theory equations.
  • Time-propagating the wave function on a combined Fock-space and real-space grid.
  • Applying the method to model molecules within optical cavities.

Main Results:

  • Demonstrated the accuracy of the developed approach for molecules in cavities.
  • Analyzed the dependence of energies, wave functions, and optical absorption spectra on coupling strength and light frequency.
  • Quantified Rabi splitting magnitudes and described high harmonic generation within cavities.

Conclusions:

  • The new quantum-electrodynamical time-dependent density functional theory method provides a reliable tool for studying light-matter interactions in confined systems.
  • The approach accurately captures complex phenomena like Rabi splitting and high harmonic generation.
  • This work advances the simulation capabilities for molecular systems interacting with electromagnetic fields in cavities.