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

Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

31.8K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
31.8K
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

28.4K
Molecular Orbital Energy Diagrams
28.4K
The Electrical Double Layer01:30

The Electrical Double Layer

160
In the region where two bulk phases meet, an intricate electric charge distribution arises due to charge transfer, ion adsorption, molecular orientation, and charge distortion. This complex distribution is commonly referred to as the electrical double layer.When a solid electrode interfaces with ions in an electrolyte solution, the speed of electron transfer dictates the rates of oxidation and reduction. The electrode acquires a charge through the escape of atoms into the solution as cations or...
160
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

49.2K
Overview of Molecular Orbital Theory
49.2K
Linear Approximation in Time Domain01:21

Linear Approximation in Time Domain

406
Nonlinear systems often require sophisticated approaches for accurate modeling and analysis, with state-space representation being particularly effective. This method is especially useful for systems where variables and parameters vary with time or operating conditions, such as in a simple pendulum or a translational mechanical system with nonlinear springs.
For a simple pendulum with a mass evenly distributed along its length and the center of mass located at half the pendulum's length,...
406
Electrostatic Boundary Conditions01:16

Electrostatic Boundary Conditions

1.1K
Consider an external electric field propagating through a homogeneous medium. When the electric field crosses the surface boundary of the medium, it undergoes a discontinuity. The electric field can be resolved into normal and tangential components. The amount by which the field changes at any boundary is given by the difference between the field components above and below the surface boundary.
The surface integral of an electric field is given by Gauss's law in integral form and is related to...
1.1K

You might also read

Related Articles

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

Sort by
Same author

Outcome Analysis of Single Stage Total Knee Arthroplasty with Long Tibial Stem in Complex Primary Osteoarthritis with Tibia Stress Fracture.

Malaysian orthopaedic journal·2026
Same author

Evaluation of the Functional and Radiological Outcomes of Fixed Angle versus Variable Angle Volar Locking Compression Plates in Managing Intra-articular Fractures of Distal End Radius.

Malaysian orthopaedic journal·2025
Same author

Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations.

The journal of physical chemistry. A·2025
Same author

Understanding Trigger Linkage Dynamics in Energetic Materials Using Mixed Picramide Nitrate Ester Explosives.

The journal of physical chemistry letters·2025
Same author

Muscle reconstruction using a five-flap method with a short straight-line incision in unilateral incomplete cleft lip repair.

International journal of oral and maxillofacial surgery·2024
Same author

An updated technique to obtain explosive kinetics data on microsecond timescales.

The Review of scientific instruments·2024

Related Experiment Video

Updated: Mar 30, 2026

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

6.1K

Extended Lagrangian formulation of charge-constrained tight-binding molecular dynamics.

M J Cawkwell1, J D Coe1, S K Yadav1

  • 1Theoretical Division, ‡Materials Science and Technology Division, Los Alamos National Laboratory , Los Alamos, New Mexico 87545, United States.

Journal of Chemical Theory and Computation
|November 18, 2015
PubMed
Summary
This summary is machine-generated.

This study introduces an enhanced molecular dynamics method for precise energy conservation in simulations. The new approach improves efficiency by reducing computational steps while maintaining accuracy for materials modeling.

More Related Videos

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
05:37

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

772
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

9.1K

Related Experiment Videos

Last Updated: Mar 30, 2026

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

6.1K
Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
05:37

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

772
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

9.1K

Area of Science:

  • Computational materials science
  • Condensed matter physics
  • Theoretical chemistry

Background:

  • Molecular dynamics simulations are crucial for understanding material properties.
  • Accurate energy conservation and efficient computation are key challenges.
  • Enforcing local charge neutrality requires complex self-consistent field optimizations.

Purpose of the Study:

  • To apply the extended Lagrangian Born-Oppenheimer molecular dynamics (MD) formalism to a tight-binding model.
  • To achieve precise, long-term energy conservation in microcanonical trajectories.
  • To reduce the number of self-consistent field (SCF) optimizations per time step.

Main Methods:

  • Utilized the extended Lagrangian Born-Oppenheimer MD formalism.
  • Implemented a tight-binding model with local charge neutrality constraint.
  • Performed microcanonical MD simulations of a metallic cluster using an sd-valent titanium model.
  • Investigated the effects of weak dissipation on auxiliary degrees of freedom.

Main Results:

  • Achieved precise, long-term energy conservation in MD simulations.
  • Demonstrated a reduced number of SCF optimizations at each time step.
  • Successfully optimized chemical potential and atomwise potential energy shifts.
  • Illustrated capabilities with simulations of a titanium metallic cluster.

Conclusions:

  • The extended Lagrangian formalism offers efficient and accurate MD simulations under charge neutrality constraints.
  • Time reversal symmetry is restored in electronic degree propagation.
  • The method provides a robust framework for studying material dynamics.