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 Experiment Videos

On correlated electron-nuclear dynamics using time-dependent density functional theory.

Neepa T Maitra1

  • 1Department of Physics and Astronomy, Hunter College and City University of New York, New York, New York 10021, USA. nmaitra@hunter.cuny.edu

The Journal of Chemical Physics
|July 26, 2006
PubMed
Summary
This summary is machine-generated.

Related Concept Videos

You might also read

Related Articles

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

Sort by
Same author

Correction to "Capturing the Elusive Curve-Crossing in Low-Lying States of Butadiene With Dressed TDDFT".

The journal of physical chemistry letters·2026
Same author

Perspective on Many-Body Methods for Molecular Polaritonic Systems.

Journal of chemical theory and computation·2025
Same author

Excited-State Densities from Time-Dependent Density Functional Response Theory.

Journal of chemical theory and computation·2025
Same author

Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics.

The journal of physical chemistry. A·2025
Same author

Capturing the Elusive Curve-Crossing in Low-Lying States of Butadiene with Dressed TDDFT.

The journal of physical chemistry letters·2025
Same author

Electronic Coherences in Molecules: The Projected Nuclear Quantum Momentum as a Hidden Agent.

Physical review letters·2024
Same journal

Anharmonic phonons via quantum thermal bath simulations.

The Journal of chemical physics·2026
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
See all related articles

This study explores surface-hopping methods for electron-nuclear dynamics using time-dependent density functional theory (TDDFT). It highlights challenges with Kohn-Sham potentials and their gradients, impacting accuracy.

Area of Science:

  • Quantum Chemistry
  • Theoretical Chemistry
  • Computational Physics

Background:

  • Describing correlated electron and nuclear dynamics is crucial for understanding chemical reactions.
  • Surface-hopping methods are widely used to model non-adiabatic processes.
  • Time-dependent density functional theory (TDDFT) offers a computationally tractable approach for electron dynamics.

Purpose of the Study:

  • To investigate the possibilities and challenges of using TDDFT within a surface-hopping framework.
  • To analyze the limitations of a recent surface-hopping method based on Kohn-Sham potentials.
  • To illustrate the mechanisms causing discrepancies between Kohn-Sham and true TDDFT-corrected potential energy surfaces.

Main Methods:

  • Utilizing a surface-hopping framework for coupled electron-nuclear dynamics.

Related Experiment Videos

  • Employing time-dependent density functional theory (TDDFT) to describe electronic motion.
  • Analyzing potential energy surfaces derived from Kohn-Sham potentials.
  • Investigating linear response mechanisms contributing to gradient differences.

    • Main Results:

    • Identified challenges in accurately representing correlated electron and nuclear dynamics using TDDFT-based surface hopping.
    • Demonstrated that Kohn-Sham potential energy surfaces exhibit gradient differences compared to true TDDFT-corrected surfaces.
    • Illustrated specific mechanisms within the linear response procedure that lead to these gradient inaccuracies.

    Conclusions:

    • The accuracy of TDDFT-based surface-hopping methods is limited by the properties of Kohn-Sham potentials.
    • Gradient differences in Kohn-Sham surfaces pose a significant challenge for reliable simulations of quantum dynamics.
    • Further development is needed to address these limitations for accurate theoretical modeling.