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

First Law: Particles in One-dimensional Equilibrium01:10

First Law: Particles in One-dimensional Equilibrium

7.8K
Newton's first law of motion states that a body at rest remains at rest, or if in motion, remains in motion at constant velocity, unless acted on by a net external force. It also states that there must be a cause for any change in velocity (a change in either magnitude or direction) to occur. This cause is a net external force. For example, consider what happens to an object sliding along a rough horizontal surface. The object quickly grinds to a halt, due to the net force of friction. If...
7.8K
Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

224
Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
224
First Law: Particles in Two-dimensional Equilibrium01:18

First Law: Particles in Two-dimensional Equilibrium

13.8K
Recall that a particle in equilibrium is one for which the external forces are balanced. Static equilibrium involves objects at rest, and dynamic equilibrium involves objects in motion without acceleration; but it is important to remember that these conditions are relative. For instance, an object may be at rest when viewed from one frame of reference, but that same object would appear to be in motion when viewed by someone moving at a constant velocity.
Newton's first law tells us about...
13.8K
Tandem Mass Spectrometry01:21

Tandem Mass Spectrometry

2.1K
Tandem mass spectrometry is a technique that uses multiple mass analyzers in series to obtain a higher selectivity and reduce chemical noise during analyte detection. Instruments with multiple analyzers separated by an interaction cell enable secondary fragmentation and selected study of the fragment ions.Secondary fragmentations occur in the interaction cell and can be induced by various factors. Fragmentation induced by collision with inert gases, such as N2, Ar, He, etc., is called...
2.1K
Second Uniqueness Theorem01:16

Second Uniqueness Theorem

2.6K
Consider a region consisting of several individual conductors with a definite charge density in the region between these conductors. The second uniqueness theorem states that if the total charge on each conductor and the charge density in the in-between region are known, then the electric field can be uniquely determined.
In contrast, consider that the electric field is non-unique and apply Gauss's law in divergence form in the region between the conductors and the integral form to the surface...
2.6K
Mean free path and Mean free time01:22

Mean free path and Mean free time

4.7K
Consider the gas molecules in a cylinder. They move in a random motion as they collide with each other and change speed and direction. The average of all the path lengths between collisions is known as the "mean free path."
4.7K

You might also read

Related Articles

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

Sort by
Same author

Unraveling Solvent-Independent Excited State Proton Transfer Dynamics in Sterically Substituted Photoactive Systems.

The journal of physical chemistry letters·2026
Same author

Spin-dependent nonorthogonal generalized Wannier functions and their integration with PAW and Hubbard corrections in linear-scaling DFT.

The Journal of chemical physics·2026
Same author

A Computational Community Blind Challenge on Pan-Coronavirus Drug Discovery Data.

Journal of chemical information and modeling·2026
Same author

Semi-annual and annual mass drug administration of diethylcarbamazine and albendazole are equally effective regimens for eliminating lymphatic filariasis in Papua New Guinea.

PLoS neglected tropical diseases·2025
Same author

A Graph Neural Network Charge Model Targeting Accurate Electrostatic Properties of Organic Molecules.

Journal of chemical theory and computation·2025
Same author

Towards elucidating the solar instability of the anti-fungal food preservative natamycin: insights from spectroscopy.

Physical chemistry chemical physics : PCCP·2025

Related Experiment Video

Updated: Dec 21, 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

13.2K

ONETEP + TOSCAM: Uniting Dynamical Mean Field Theory and Linear-Scaling Density Functional Theory.

Edward B Linscott1, Daniel J Cole2, Nicholas D M Hine3

  • 1Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland.

Journal of Chemical Theory and Computation
|May 21, 2020
PubMed
Summary

We unified dynamical mean field theory (DMFT) and linear-scaling density functional theory (DFT) for complex systems. This new computational tool accurately models electronic behavior in transition metals and lanthanides, like those in metalloproteins.

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

8.9K
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

5.9K

Related Experiment Videos

Last Updated: Dec 21, 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

13.2K
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

8.9K
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

5.9K

Area of Science:

  • Computational chemistry
  • Quantum mechanics
  • Materials science

Background:

  • Studying complex materials with strongly correlated electrons is computationally challenging.
  • Existing methods often struggle to balance accuracy with computational efficiency for heterogeneous systems.
  • Transition metals and lanthanides exhibit complex electronic behaviors crucial for many applications.

Purpose of the Study:

  • To present a unified computational framework combining DMFT and linear-scaling DFT.
  • To enable accurate modeling of systems with strongly correlated electronic behavior and environmental effects.
  • To provide a tool for studying complex, heterogeneous systems containing transition metals and lanthanides.

Main Methods:

  • Integration of the Dynamical Mean Field Theory (DMFT) toolbox, TOSCAM, with the linear-scaling DFT package, ONETEP.
  • Development of formalism to handle the nonorthogonal basis set inherent in ONETEP.
  • Application to a model system: carbon monoxide ligated iron porphyrin.

Main Results:

  • Successful unification of DMFT and linear-scaling DFT, implemented in ONETEP and TOSCAM.
  • Demonstration of the code's capability to handle strongly correlated electronic systems.
  • Exploration of the quantum-mechanical nature of iron 3d electrons in photodissociation.

Conclusions:

  • The unified DMFT-DFT approach offers a powerful new method for studying complex materials.
  • This computational tool is well-suited for metalloproteins and other systems with transition metals and lanthanides.
  • The study highlights the quantum mechanical intricacies of electron behavior during photodissociation events.