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

Electronic Structure of Atoms02:28

Electronic Structure of Atoms

22.8K

An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...
22.8K
Fermi Level Dynamics01:12

Fermi Level Dynamics

308
The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...
308
Maxwell's Equation Of Electromagnetism01:29

Maxwell's Equation Of Electromagnetism

3.3K
James Clerk Maxwell (1831–1879) was one of the major contributors to physics in the nineteenth century. Although he died young, he made major contributions to the development of the kinetic theory of gases, to the understanding of color vision, and to understanding the nature of Saturn's rings. He is probably best known for having combined existing knowledge on the laws of electricity and magnetism with his insights into a complete overarching electromagnetic theory, which is...
3.3K
Differential Form of Maxwell's Equations01:17

Differential Form of Maxwell's Equations

573
James Clerk Maxwell (1831–1879) 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...
573
Equilibrium Conditions for a Particle01:23

Equilibrium Conditions for a Particle

1.3K
When an object is in equilibrium, it is either at rest or moving with a constant velocity. There are two types of equilibrium: static and dynamic. Static equilibrium occurs when an object is at rest, while dynamic equilibrium occurs when an object is moving with a constant velocity. In both cases, there must be a balance of forces acting on the object.
To understand the concept of equilibrium, let us first consider the forces acting on an object. When different forces act on an object, they can...
1.3K
Calculations of Electric Potential I01:15

Calculations of Electric Potential I

2.1K
Consider a ring of radius R with a uniform charge density λ. What will the electric potential be at point M, which is located on the axis of the ring at a distance x from the center of the ring?
The ring is divided into infinitesimal small arcs such that point M is equidistant from all the arcs. Here, the cylindrical coordinate system is used to calculate the electric potential at point M. A general element of the arc between angles θ and θ + dθ is of the...
2.1K

You might also read

Related Articles

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

Sort by
Same author

Hartree-Fock density functional theory works through error cancellation for the interaction energies of halogen and chalcogen bonded complexes.

The Journal of chemical physics·2026
Same author

Bridges from Wavefunction Theory to Density Functional Theory.

Annual review of physical chemistry·2026
Same author

Learning local and semi-local density functionals from exact exchange-correlation potentials and energies.

Science advances·2025
Same author

Exchange-Correlation Potentials and Energy Densities through Orbital Averaging and Aufbau Integration.

The journal of physical chemistry. A·2025
Same author

Accelerating inverse Kohn-Sham calculations using reduced density matrices.

The Journal of chemical physics·2025
Same author

Examining the Impact of Local Constraint Violations on Energy Computations in DFT.

Journal of computational chemistry·2025
Same journal

Complementing Onsager's Conductivity Theory by Grotthuss Mechanism Mitigation via Ion-Induced Depletion of Hydrogen-Bond-Donating Water.

Journal of chemical theory and computation·2026
Same journal

Microscopic Stress in Biomembranes: A Perspective on Key Concepts, Methods, and Applications.

Journal of chemical theory and computation·2026
Same journal

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

Journal of chemical theory and computation·2026
Same journal

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

Journal of chemical theory and computation·2026
Same journal

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

Journal of chemical theory and computation·2026
Same journal

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

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

Related Experiment Video

Updated: Aug 13, 2025

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

Efficient All-Electron Time-Dependent Density Functional Theory Calculations Using an Enriched Finite Element Basis.

Bikash Kanungo1, Nelson D Rufus1, Vikram Gavini1,2

  • 1Department of Mechanical Engineering, University of Michigan, Ann Arbor, Michigan48109, United States.

Journal of Chemical Theory and Computation
|January 19, 2023
PubMed
Summary
This summary is machine-generated.

We developed an efficient enriched finite element (EFE) basis for all-electron real-time time-dependent density functional theory (TDDFT) calculations. This new method offers significant speedups and accurate results for various molecular systems.

More Related Videos

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
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

12.9K

Related Experiment Videos

Last Updated: Aug 13, 2025

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
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
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

12.9K

Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Materials Science

Background:

  • Accurate electronic structure calculations are crucial for understanding molecular properties and reactions.
  • Real-time time-dependent density functional theory (TDDFT) is a powerful method for studying molecular dynamics and responses.
  • Existing basis sets can face limitations in efficiency and convergence for all-electron calculations.

Purpose of the Study:

  • To introduce and validate a novel enriched finite element (EFE) basis set for all-electron real-time TDDFT.
  • To demonstrate the efficiency and systematic convergence of the EFE basis compared to classical finite element (CFE) basis sets.
  • To assess the performance of the EFE basis for both linear and nonlinear optical properties of various molecular systems.

Main Methods:

  • Development of an EFE basis by augmenting classical finite element basis with atom-centered functions.
  • Orthogonalization of enrichment functions for improved basis set conditioning.
  • Implementation of a second-order Magnus propagator and adaptive Krylov subspace method for time evolution.
  • Utilization of a priori error estimates for adaptive mesh and time step selection in TDDFT calculations.

Main Results:

  • The EFE basis achieves close to optimal convergence rates for dipole moments with respect to spatial and temporal discretizations.
  • A significant speedup of 50-100 times is observed for the EFE basis compared to the CFE basis.
  • The EFE basis accurately captures both linear and nonlinear optical responses, as shown in studies of sodium clusters, GFP chromophore, and magnesium dimer.
  • The numerical implementation demonstrates good parallel scalability up to ~1000 processors.

Conclusions:

  • The EFE basis provides an efficient and systematically convergent approach for all-electron real-time TDDFT.
  • This method significantly accelerates calculations while maintaining high accuracy for diverse molecular systems.
  • The EFE basis is well-suited for studying complex electronic phenomena, including linear and nonlinear optical properties.