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 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 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 Bohr Model02:18

The Bohr Model

61.0K
Following the work of Ernest Rutherford and his colleagues in the early twentieth century, the picture of atoms consisting of tiny dense nuclei surrounded by lighter and even tinier electrons continually moving about the nucleus was well established. This picture was called the planetary model since it pictured the atom as a miniature “solar system” with the electrons orbiting the nucleus like planets orbiting the sun. The simplest atom is hydrogen, consisting of a single proton as...
61.0K
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

32.5K
Overview of Molecular Orbital Theory
32.5K
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
Electron Behavior00:54

Electron Behavior

99.6K
Overview
Electrons are negatively charged subatomic particles that are attracted to an orbit around the positively-charged nucleus of an atom. They reside in locations that are associated with energy levels called shells and are further organized into sub-shells and orbitals within each shell.
Electrons Orbit the Nucleus
Electrons are found in specific locations outside of the nucleus. The shell in which an electron resides indicates the general energy level of the electron: those closer to the...
99.6K

You might also read

Related Articles

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

Sort by
Same author

Graph neural network architectures for predicting the electrophilicity index: insights from 2D and 3D molecular graph representations.

Physical chemistry chemical physics : PCCP·2026
Same author

From Local Atomic Structure to X-ray Spectra: Absorber-Centric Machine-Learning Encoding.

The journal of physical chemistry. A·2026
Same author

Efficient Photo-Driven Electron Transfer from Amino Group-Decorated Adamantane to Water.

Molecules (Basel, Switzerland)·2025
Same author

Inter-particle Coulombic decay of highly excited resonance states: A study on competing relaxation mechanisms.

The Journal of chemical physics·2025
Same author

X-ray absorption spectroscopy reveals charge transfer in π-stacked aromatic amino acids.

Physical chemistry chemical physics : PCCP·2025
Same author

Accelerating wavepacket propagation with machine learning.

Journal of computational chemistry·2024
Same journal

Improving PCM in Protic Media: Markov State Models for TD-DFT Calculations.

Journal of chemical theory and computation·2026
Same journal

Efficient Coupled-Cluster Python Frameworks for Next-Generation GPUs: A Comparative Study of CuPy and PyTorch on the Hopper and Grace Hopper Architecture.

Journal of chemical theory and computation·2026
Same journal

Extending the MARTINI 3 Coarse-Grained Force Field to Polypeptoids.

Journal of chemical theory and computation·2026
Same journal

Statistical Mechanics of Density- and Temperature-Dependent Potentials: Application to Condensed Phases within GenDPDE.

Journal of chemical theory and computation·2026
Same journal

BFEE-Docking: A User-Friendly and Customizable End-to-End Tool from High-Throughput Virtual Screening to Binding Free-Energy Calculations.

Journal of chemical theory and computation·2026
Same journal

On-the-Fly Trajectory Simulation of Two-Pulse, Three-Pulse, and Higher-Order Pump-Probe Signals.

Journal of chemical theory and computation·2026
See all related articles

Related Experiment Video

Updated: Aug 20, 2025

Direct Imaging of Laser-driven Ultrafast Molecular Rotation
10:52

Direct Imaging of Laser-driven Ultrafast Molecular Rotation

Published on: February 4, 2017

9.8K

Quantum-Compute Algorithm for Exact Laser-Driven Electron Dynamics in Molecules.

Fabian Langkabel1,2, Annika Bande1

  • 1Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Hahn-Meitner-Platz 1, 14109Berlin, Germany.

Journal of Chemical Theory and Computation
|November 18, 2022
PubMed
Summary
This summary is machine-generated.

Quantum computing algorithms can simulate laser-driven electron dynamics in molecules, offering a polynomial scaling advantage over exponential scaling methods like time-dependent full configuration interaction (TD-FCI). This advancement promises progress in understanding molecular excitation and ionization processes.

More Related Videos

Gradient Echo Quantum Memory in Warm Atomic Vapor
10:00

Gradient Echo Quantum Memory in Warm Atomic Vapor

Published on: November 11, 2013

12.9K
Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.5K

Related Experiment Videos

Last Updated: Aug 20, 2025

Direct Imaging of Laser-driven Ultrafast Molecular Rotation
10:52

Direct Imaging of Laser-driven Ultrafast Molecular Rotation

Published on: February 4, 2017

9.8K
Gradient Echo Quantum Memory in Warm Atomic Vapor
10:00

Gradient Echo Quantum Memory in Warm Atomic Vapor

Published on: November 11, 2013

12.9K
Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.5K

Area of Science:

  • Quantum Computing
  • Computational Chemistry
  • Molecular Dynamics

Background:

  • Accurate simulation of laser-driven electron dynamics in molecules is crucial for understanding excitation and ionization processes.
  • Traditional methods like time-dependent full configuration interaction (TD-FCI) face exponential scaling challenges with system size.
  • Quantum computing offers potential for more efficient simulations of complex molecular systems.

Purpose of the Study:

  • To investigate the capability of fault-tolerant quantum computing algorithms for simulating laser-driven electron dynamics.
  • To benchmark quantum algorithms against highly accurate TD-FCI calculations for small molecules like lithium hydride.
  • To explore the potential of quantum computation for advancing the study of molecular excitation and ionization.

Main Methods:

  • Utilized Jordan-Wigner transformation for wave function and operators, and Trotter product formula for propagator.
  • Employed the Hadamard test to calculate time-dependent dipole moments.
  • Adapted a quantum imaginary time evolution (QITE) approach for non-Hermitian operators in ionization dynamics, including complex absorption potentials.
  • Performed computations on a quantum computer simulator.

Main Results:

  • Quantum algorithms demonstrated polynomial scaling for simulating electron dynamics, in contrast to the exponential scaling of TD-FCI.
  • The quantum imaginary time evolution (QITE) algorithm was specifically applied to ionization dynamics.
  • Simulations successfully reproduced conventional TD-FCI wave packet propagation.

Conclusions:

  • Quantum computing algorithms show significant promise for simulating molecular electron dynamics, particularly for excitation processes.
  • The polynomial scaling of quantum algorithms offers a substantial advantage for studying larger molecular systems compared to classical methods.
  • This work highlights the potential of quantum computation to drive progress in computational chemistry and electronic structure theory.