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

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

2.4K
A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
According to Hooke's law, the vibrational frequency is directly proportional to...
2.4K
The de Broglie Wavelength02:32

The de Broglie Wavelength

31.9K
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...
31.9K
The Bohr Model02:18

The Bohr Model

78.0K
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 the...
78.0K
The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

55.1K
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.
55.1K
Atomic Nuclei: Nuclear Spin State Population Distribution01:14

Atomic Nuclei: Nuclear Spin State Population Distribution

1.6K
Near absolute zero temperatures, in the presence of a magnetic field, the majority of nuclei prefer the lower energy spin-up state to the higher energy spin-down state. As temperatures increase, the energy from thermal collisions distributes the spins more equally between the two states. The Boltzmann distribution equation gives the ratio of the number of spins predicted in the spin −½ (N−) and spin +½ (N+) states.
1.6K
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.3K
Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
1.3K

You might also read

Related Articles

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

Sort by
Same author

Electron transfer pathways from quantum dynamics simulations.

The Journal of chemical physics·2020
Same author

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations.

The Journal of chemical physics·2020
Same author

Multiscale approach to electron transport dynamics.

The Journal of chemical physics·2019
Same author

The microscopic Einstein-de Haas effect.

The Journal of chemical physics·2019
Same author

Communication: Photoinduced carbon dioxide binding with surface-functionalized silicon quantum dots.

The Journal of chemical physics·2018
Same author

Implicit and explicit host effects on excitons in pentacene derivatives.

The Journal of chemical physics·2018

Related Experiment Video

Updated: Nov 24, 2025

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

8.8K

A simple approximation to the electron-phonon interaction in population dynamics.

Carlos M Bustamante1, Tchavdar N Todorov2, Cristián G Sánchez3

  • 1Departamento de Química Inorgánica, Analítica y Química Física/INQUIMAE, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Buenos Aires C1428EHA, Argentina.

The Journal of Chemical Physics
|December 23, 2020
PubMed
Summary
This summary is machine-generated.

We developed a new Liouville-von Neumann + Kinetic Equation (LvN + KE) model to efficiently simulate electron-phonon interactions. This method accurately models electronic band broadening and captures key transport phenomena like Joule heating.

More Related Videos

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
11:03

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

Published on: December 4, 2017

8.8K
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

8.5K

Related Experiment Videos

Last Updated: Nov 24, 2025

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

8.8K
An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
11:03

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

Published on: December 4, 2017

8.8K
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

8.5K

Area of Science:

  • Quantum dynamics
  • Condensed matter physics
  • Computational chemistry

Background:

  • Modeling coupled electron-ion dynamics with quantum nuclear effects is computationally expensive.
  • Existing kinetic models for electron-phonon interactions are limited to low-amplitude fluctuations and quasi-stationary states.
  • Coherences are crucial for accurately describing electron-phonon coupling but are often neglected.

Purpose of the Study:

  • To extend the kinetic model for electron-phonon interactions to include coherences.
  • To develop a computationally efficient method for simulating electron-ion dynamics.
  • To validate the new methodology against established theoretical frameworks.

Main Methods:

  • Implementation of the Liouville-von Neumann + Kinetic Equation (LvN + KE) scheme.
  • Utilizing a tight-binding Hamiltonian for modeling.
  • Application to an atomic wire to study electronic absorption band broadening.
  • Employing the driven Liouville-von Neumann equation for open quantum boundary simulations.

Main Results:

  • The LvN + KE model accurately reproduces the broadening of electronic absorption bands, showing close agreement with Fermi's Golden Rule (FGR).
  • In transport simulations, the LvN + KE model qualitatively captures Joule heating and Ohm's law.
  • Numerical discrepancies in transport simulations were observed due to the definition of the quasi-stationary state in open systems.

Conclusions:

  • The LvN + KE approach offers a computationally efficient and physically insightful method for first-principles electron-ion dynamics.
  • The model's ability to include coherences enhances its applicability to complex quantum systems.
  • Further refinement is needed for precise quantitative predictions in open boundary systems.