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

Electrostatic Boundary Conditions01:16

Electrostatic Boundary Conditions

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...
Electrostatic Boundary Conditions in Dielectrics01:27

Electrostatic Boundary Conditions in Dielectrics

When an electric field passes from one homogeneous medium to another, crossing the boundary between the two mediums imparts a discontinuity in the electric field. This results in electrostatic boundary conditions that depend on the type of mediums the field propagates through.
Consider a case where both the mediums across a boundary are two different dielectric materials. Recall that the electric field and electric displacement are proportional and related through the material's permittivity.
Differential Form of Maxwell's Equations01:17

Differential Form of Maxwell's Equations

James Clerk Maxwell (1831ā€“1879) was one of the significant contributors to physics in the nineteenth century. He is probably best known for having combined existing knowledge of the laws of electricity and the laws of magnetism with his insights to form a complete overarching electromagnetic theory, represented by Maxwell's equations. The four basic laws of electricity and magnetism were discovered experimentally through the work of physicists such as Oersted, Coulomb, Gauss, and Faraday.
Transfer Function to State Space01:23

Transfer Function to State Space

State-space representation is a powerful tool for simulating physical systems on digital computers, necessitating the conversion of the transfer function into state-space form. Consider an nth-order linear differential equation with constant coefficients, like those encountered in an RLC circuit. The state variables are selected as the output and its nāˆ’1 derivatives. Differentiating these variables and substituting them back into the original equation produces the state equations.
In an RLC...
Fast Decoupled and DC Powerflow01:24

Fast Decoupled and DC Powerflow

The fast decoupled power flow method addresses contingencies in power system operations, such as generator outages or transmission line failures. This method provides quick power flow solutions, essential for real-time system adjustments. Fast decoupled power flow algorithms simplify the Jacobian matrix by neglecting certain elements, leading to two sets of decoupled equations:
Multimachine Stability01:25

Multimachine Stability

Multimachine stability analysis is crucial for understanding the dynamics and stability of power systems with multiple synchronous machines. The objective is to solve the swing equations for a network of M machines connected to an N-bus power system.
In analyzing the system, the nodal equations represent the relationship between bus voltages, machine voltages, and machine currents. The nodal equation is given by:

You might also read

Related Articles

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

Sort by
Same author

On-Chip Tuning of Superconductivity in Fullerides via Current-Driven Rb<sup>+</sup> Intercalation.

ACS nanoĀ·2026
Same author

Controllable Formation of Threefold-Coordinated Oxygen in Graphene by Low-Energy Ion Implantation.

Nano lettersĀ·2026
Same author

Quantum effects on the dynamics and properties of soft materials.

Chemical communications (Cambridge, England)Ā·2026
Same author

Investigating PVC polymer-plasticizer interactions with atomistic MD simulations and potential of mean force calculations.

Physical chemistry chemical physics : PCCPĀ·2026
Same author

Development of a ReaxFF Reactive Force Field for the Crystallization of van der Waals-Layered Bismuth Selenide.

The journal of physical chemistry. C, Nanomaterials and interfacesĀ·2026
Same author

Giant energy storage and dielectric performance in all-polymer nanocomposites.

NatureĀ·2026
Same journal

Analytic Nuclear Gradients Including Oriented External Electric Fields in a Molecule-Fixed Frame.

Journal of chemical theory and computationĀ·2026
Same journal

Knowledge Distillation of a Protein Language Model Yields a Foundational Implicit Solvent Model.

Journal of chemical theory and computationĀ·2026
Same journal

Generalizable Protein Folding Pathway Exploration with DA2-GRASP: Extending Beyond Miniproteins.

Journal of chemical theory and computationĀ·2026
Same journal

Improving PCM in Protic Media: Markov State Models for TD-DFT Calculations.

Journal of chemical theory and computationĀ·2026
Same journal

Efficient Coupled-Cluster Python Frameworks for Next-Generation GPUs: A Comparative Study of CuPy and PyTorch on the Hopper and Grace Hopper Architecture.

Journal of chemical theory and computationĀ·2026
Same journal

Extending the MARTINI 3 Coarse-Grained Force Field to Polypeptoids.

Journal of chemical theory and computationĀ·2026
See all related articles

Related Experiment Video

Updated: Jun 29, 2026

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

12.7K

Simulation of 24,000 Electron Dynamics: Real-Time Time-Dependent Density Functional Theory (TDDFT) with the

Jacek Jakowski1,2, Wenchang Lu3, Emil Briggs3

  • 1Center For Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.

Journal of Chemical Theory and Computation
|January 23, 2025
PubMed
Summary
This summary is machine-generated.

We developed a real-time time-dependent density functional theory (RT-TDDFT) module for simulating electronic dynamics in molecules and nanoparticles. Our stable and scalable method accurately models excited states and nonequilibrium dynamics.

More Related Videos

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

5.6K
Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
07:31

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

2.1K

Related Experiment Videos

Last Updated: Jun 29, 2026

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

12.7K
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

5.6K
Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
07:31

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

2.1K

Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Materials Science

Background:

  • Simulating the electronic response of molecular systems to external perturbations is crucial for understanding phenomena like photoexcitation and charge transport.
  • Existing methods may face limitations in stability and scalability for complex, large-scale systems.
  • Real-time simulations offer direct insights into nonequilibrium dynamics and excited-state properties.

Purpose of the Study:

  • To introduce a new real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code.
  • To enable accurate simulations of electronic dynamics in diverse molecular and nanoscale systems.
  • To provide a stable and scalable computational tool for studying excited states and nonequilibrium phenomena.

Main Methods:

  • Implementation of a novel RT-TDDFT module integrated into the RMG computational chemistry code.
  • Development of a robust time integration algorithm to ensure simulation stability and minimize energy drift.
  • Benchmarking against established TDDFT implementations to validate accuracy and performance.
  • Leveraging massively parallel architectures for efficient computation on large systems.

Main Results:

  • The RT-TDDFT module demonstrates excellent agreement with existing TDDFT methods.
  • The time integration algorithm exhibits superior stability, allowing for long-term simulations with minimal energy drift.
  • The RMG code with the new module shows excellent scalability, enabling simulations of complex systems like plasmonic nanoparticles with thousands of atoms.
  • The method provides insights into nonequilibrium dynamics and excited states across various molecular and nanoscale systems.

Conclusions:

  • The developed RT-TDDFT module is a stable, accurate, and scalable computational tool for simulating real-time electronic dynamics.
  • This implementation significantly advances the study of photoactive materials, nanoscale devices, and other systems requiring detailed electronic response analysis.
  • Future extensions, including nuclear and spin dynamics, will further enhance its applicability in diverse scientific domains.