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

Current Density01:21

Current Density

The total amount of current flowing through one unit value of a cross-sectional area is referred to as current density. If the current flow is uniform, the amount of current flowing through a conductor is the same at all points along the conductor, even if the conductor area varies. The current density consists of the local magnitude and direction of the charge flow, which varies from point to point. Current density is measured in amperes per meter square, and direction is defined as the net...
Boundary Conditions for Current Density01:25

Boundary Conditions for Current Density

Current density becomes discontinuous across an interface of materials with different electrical conductivities. The normal component of the current density is continuous across the boundary.
Density00:56

Density

Density is an important characteristic of substances, crucial in determining whether an object sinks or floats in a fluid. Its SI unit is kg/m3, and its cgs unit is g/cm3. The density of an object helps in identifying its composition, and also reveals information about the phase of the matter and its substructure. The densities of liquids and solids are roughly comparable, consistent with the fact that their atoms are in close contact. However, gases have much lower densities than liquids and...
Debye–Huckel–Onsager Conductance Equation01:28

Debye–Huckel–Onsager Conductance Equation

The Debye-Hückel-Onsager equation is a cornerstone of physical chemistry, providing a method to determine the molar conductance (Λm) and molar conductance at infinite dilution (Λ°m) for uni-univalent electrolytes.Uni-univalent electrolytes are electrolytes that dissociate in solution to produce one cation with a +1 charge and one anion with a –1 charge per formula unit.This equation addresses two crucial phenomena: the asymmetry effect and the electrophoretic effect. According to this equation,...
Molecular Geometry and Dipole Moments02:36

Molecular Geometry and Dipole Moments

The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:
Continuity Equation01:20

Continuity Equation

The total amount of current flowing per unit cross-sectional area is called the current density. Hence, the current passing through a cross-sectional area can be written as the surface integral of the current density.

You might also read

Related Articles

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

Sort by
Same author

Conceptual density functional theory under pressure: Part I. XP-PCM method applied to atoms.

Chemical science·2022
Same author

Understanding Chemical Selectivity through Well Selected Excited States.

The journal of physical chemistry. A·2019
Same author

Coupling multitemporal remote sensing with geomorphology and hydrological modeling for post flood recovery in the Strymonas dammed river basin (Greece).

The Science of the total environment·2018
Same author

Revealing the thermodynamic driving force for ligand-based reductions in quinoids; conceptual rules for designing redox active and non-innocent ligands.

Chemical science·2017
Same author

Molecular dynamics simulations of the structure and the morphology of graphene/polymer nanocomposites.

Physical chemistry chemical physics : PCCP·2017
Same author

A computational study on the role of noncovalent interactions in the stability of polymer/graphene nanocomposites.

Journal of molecular modeling·2017
Same journal

Quantum simulation of alignment dependent differential cross sections in co-propagating molecular beams at cold collision energies.

The Journal of chemical physics·2026
Same journal

Non-additive ion effects on the coil-globule equilibrium of a generic polymer in aqueous salt solutions.

The Journal of chemical physics·2026
Same journal

Insights into the unexpected small reduction of the temperature of maximum density of water by lithium chloride addition.

The Journal of chemical physics·2026
Same journal

Optical frequency comb double-resonance spectroscopy of the 9030-9175 cm-1 states of ethylene.

The Journal of chemical physics·2026
Same journal

Time reversal breaking of colloidal particles in cells.

The Journal of chemical physics·2026
Same journal

Photodynamics of amino acids under UV excitation: Extraterrestrial amino acids.

The Journal of chemical physics·2026
See all related articles

Related Experiment Video

Updated: Jun 27, 2026

Modeling Ligands into Maps Derived from Electron Cryomicroscopy
09:30

Modeling Ligands into Maps Derived from Electron Cryomicroscopy

Published on: July 19, 2024

Maps of current density using density-functional methods.

A Soncini1, A M Teale, T Helgaker

  • 1Centre for Theoretical and Computational Chemistry, University of Oslo, P.O. Box 1033 Blindern, N-0315 Oslo, Norway. alessandro.soncini@kjemi.uio.no

The Journal of Chemical Physics
|December 3, 2008
PubMed
Summary
This summary is machine-generated.

Density-functional theory (DFT) methods accurately calculate magnetic field-induced current densities, with optimized effective potential (OEP) and Wu-Yang (WY) approaches yielding the most reliable results for shielding constants.

More Related Videos

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

In Situ Monitoring of Diffusion of Guest Molecules in Porous Media Using Electron Paramagnetic Resonance Imaging
06:34

In Situ Monitoring of Diffusion of Guest Molecules in Porous Media Using Electron Paramagnetic Resonance Imaging

Published on: September 2, 2016

Related Experiment Videos

Last Updated: Jun 27, 2026

Modeling Ligands into Maps Derived from Electron Cryomicroscopy
09:30

Modeling Ligands into Maps Derived from Electron Cryomicroscopy

Published on: July 19, 2024

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

In Situ Monitoring of Diffusion of Guest Molecules in Porous Media Using Electron Paramagnetic Resonance Imaging
06:34

In Situ Monitoring of Diffusion of Guest Molecules in Porous Media Using Electron Paramagnetic Resonance Imaging

Published on: September 2, 2016

Area of Science:

  • Computational Chemistry
  • Theoretical Chemistry
  • Quantum Chemistry

Background:

  • Accurate calculation of magnetic response properties is crucial in chemistry.
  • Density-functional theory (DFT) offers a computationally efficient approach.
  • Understanding induced current densities provides insight into molecular electronic structure.

Purpose of the Study:

  • To evaluate the performance of various DFT methods for calculating magnetic field-induced current densities.
  • To compare DFT results with Hartree-Fock (HF) and coupled-cluster singles-and-doubles (CCSD) methods.
  • To identify the most reliable DFT approaches for predicting magnetic properties.

Main Methods:

  • Calculations employed BLYP, KT3, and B3LYP (with OEP) generalized-gradient and hybrid functionals.
  • Coupled-cluster singles-and-doubles (CCSD) densities were used with the Wu-Yang (WY) DFT constrained search.
  • Induced current densities were computed using the CTOCD-DZ2 distributed origin approach.

Main Results:

  • Hartree-Fock and DFT methods exhibited qualitative differences in induced current maps.
  • Among DFT methods, qualitative structures of current maps were similar.
  • Maximal moduli of induced current densities decreased from HF to BLYP, KT3, OEP(B3LYP), and WY(CCSD).

Conclusions:

  • The Optimized Effective Potential (OEP) and Wu-Yang (WY) methods provide the most accurate shielding constants.
  • These methods represent a reliable route for DFT calculations of induced current densities.
  • Accurate current density calculations are essential for understanding magnetic response properties.