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

47.3K
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.
47.3K
Free Energy Changes for Nonstandard States03:25

Free Energy Changes for Nonstandard States

11.7K
The free energy change for a process taking place with reactants and products present under nonstandard conditions (pressures other than 1 bar; concentrations other than 1 M) is related to the standard free energy change according to this equation:
 
where R is the gas constant (8.314 J/K·mol), T is the absolute temperature in kelvin, and Q is the reaction quotient. This equation may be used to predict the spontaneity of a process under any given set of conditions.
Reaction Quotient...
11.7K
Atomic Nuclei: Nuclear Spin State Population Distribution01:14

Atomic Nuclei: Nuclear Spin State Population Distribution

1.2K
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.
1.2K
Atomic Nuclei: Nuclear Relaxation Processes01:23

Atomic Nuclei: Nuclear Relaxation Processes

728
In the absence of an external magnetic field, nuclear spin states are degenerate and randomly oriented. When a magnetic field is applied, the spins begin to precess and orient themselves along (lower energy) or against (higher energy) the direction of the field. At equilibrium, a slight excess population of spins exists in the lower energy state. Because the direction of the magnetic field is fixed as the z-axis,  the precessing magnetic moments are randomly oriented around the z-axis.
728
Energy Associated With a Charge Distribution01:21

Energy Associated With a Charge Distribution

1.6K
The work done to bring a charge through a distance r is given by the potential difference between the initial and the final position. To assemble a collection of point charges, the total work done can be expressed in terms of the product of each pair of charges divided by their separation distance, defined with respect to a suitable origin. Solving this expression gives the energy stored in a point charge distribution.
1.6K
The Bohr Model02:18

The Bohr Model

68.2K
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...
68.2K

You might also read

Related Articles

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

Sort by
Same author

Publisher's Note: "'Ensemblization' of density functional theory" [J. Chem. Phys. 164, 040901 (2026)].

The Journal of chemical physics·2026
Same author

"Ensemblization" of density functional theory.

The Journal of chemical physics·2026
Same author

Foundations of the Ionization Potential Condition for Localized Electron Removal in Density Functional Theory.

Physical review letters·2026
Same author

Physical Spin Torques from Exactly Constrained Exchange-Correlation Torques.

Physical review letters·2026
Same author

Hydrogen Bonds Induce Double-Well Spectroscopic Signatures in α-Glycine.

Journal of the American Chemical Society·2025
Same author

pH variations enable guanine crystal formation within iridosomes.

Nature chemical biology·2025
Same journal

Erratum: Bacterial Turbulence at Compressible Fluid Interfaces [Phys. Rev. Lett. 136, 138301 (2026)].

Physical review letters·2026
Same journal

Unveiling Light-Quark Yukawa Flavor Structure via Dihadron Fragmentation at Lepton Colliders.

Physical review letters·2026
Same journal

Adaptable Route to Fast Coherent State Transport via Bang-Bang-Bang Protocols.

Physical review letters·2026
Same journal

Topological Transition and Emergence of Elasticity of Dislocation in Skyrmion Lattice: Beyond Kittel's Magnetic-Polar Analogy.

Physical review letters·2026
Same journal

Pound-Drever-Hall Method for Superconducting-Qubit Readout.

Physical review letters·2026
Same journal

Coupling a ^{73}Ge Nuclear Spin to an Electrostatically Defined Quantum Dot in Silicon.

Physical review letters·2026
See all related articles

Related Experiment Video

Updated: Sep 18, 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

8.5K

State-Specific Density Functionals for Excited States via a Density-Driven Correlation Model.

Tim Gould1, Stephen G Dale2, Leeor Kronik3

  • 1Griffith University, Qld Micro- and Nanotechnology Centre, Nathan, Queensland 4111, Australia.

Physical Review Letters
|June 23, 2025
PubMed
Summary
This summary is machine-generated.

We developed a new strategy for excited state approximations using ensemble density functionals. This method models density-driven correlations, improving accuracy for challenging electronic excitations.

More Related Videos

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
Using Three-color Single-molecule FRET to Study the Correlation of Protein Interactions
11:22

Using Three-color Single-molecule FRET to Study the Correlation of Protein Interactions

Published on: January 30, 2018

10.2K

Related Experiment Videos

Last Updated: Sep 18, 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

8.5K
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
Using Three-color Single-molecule FRET to Study the Correlation of Protein Interactions
11:22

Using Three-color Single-molecule FRET to Study the Correlation of Protein Interactions

Published on: January 30, 2018

10.2K

Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Materials Science

Background:

  • Standard density-functional approximations often fail to accurately describe excited states.
  • Density-driven correlations (ddc's) are crucial for understanding excited states but are missed by ground-state methods.

Purpose of the Study:

  • To develop a first-principles strategy for accurate excited state approximations.
  • To incorporate density-driven correlations (ddc's) into ensemble density functionals.
  • To address limitations of current density-functional theory (DFT) for excited states.

Main Methods:

  • Utilizing ensemble density functionals to model excited states.
  • Exploiting the low-density limit of electrons in excited states to model ddc's.
  • Implementing a difference in self-consistent field (ΔSCF) approach for calculations.

Main Results:

  • A proof-of-concept excited state approximation was developed.
  • The new approximation resolves failures in describing double excitations, charge transfer excitations, and piecewise linearity.
  • The method demonstrates impressive performance for modeling excited states.

Conclusions:

  • The proposed strategy represents a significant advancement in modeling neutral and charged excitations.
  • This approach offers a pathway toward unified and accurate excited-state calculations.
  • The method effectively captures density-driven correlations essential for excited states.