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

How important is self-consistency for the dDsC density dependent dispersion correction?

Éric Brémond1, Nikolay Golubev1, Stephan N Steinmann1

  • 1Laboratory for Computational Molecular Design, Institut des Sciences et Ingénierie Chimiques, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland.

The Journal of Chemical Physics
|May 17, 2014
PubMed
Summary

A new self-consistent dispersion correction (dDsC) method accurately describes molecular interactions. This system-dependent approach improves upon empirical corrections and is suitable for molecular dynamics simulations.

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

Looking for a double-hybrid recipe to accurately predict spin-state energy gaps of transition metal complexes.

The Journal of chemical physics·2026
Same author

Electrolyte Engineering Enables Selective Electrocatalytic Hydrogenation of Furfural to 2-Methylfuran.

Journal of the American Chemical Society·2026
Same author

Modular Framework for 3D Molecular Generation in Computational Chemistry Applications.

Journal of the American Chemical Society·2026
Same author

Benchmarking physics-inspired machine learning models for transition metal complexes with diverse charge and spin states.

Digital discovery·2026
Same author

Advancing Reproducibility and Open Data in Theoretical and Computational Chemistry.

Journal of chemical theory and computation·2026
Same author

NaviDiv: a web app for monitoring chemical diversity in generative molecular design.

Digital discovery·2026

Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Materials science

Background:

  • Dispersion interactions are crucial for accurate molecular modeling but computationally expensive.
  • Empirical, atom-pairwise corrections to density functional approximations are common but lack robustness.
  • A system-dependent dispersion correction (dDsC) was recently developed, computed from electron density for balanced interaction description.

Purpose of the Study:

  • To verify the impact of self-consistent dDsC implementation on ground-state properties.
  • To assess the suitability of the a posteriori dDsC scheme for molecular dynamics simulations.
  • To evaluate the reliability of post-self-consistent-field (post-SCF) approaches for dispersion corrections.

Main Methods:

  • Self-consistent implementation of the dDsC method.

Related Experiment Videos

  • Calculation of interaction energies, electron density, dipole moments, geometries, and harmonic frequencies.
  • Analysis of energy conservation in molecular dynamics simulations using the a posteriori dDsC scheme.

    • Main Results:

    • Self-consistent dDsC shows minimal impact on ground-state properties compared to the a posteriori approach.
    • The a posteriori dDsC scheme is well-suited for molecular dynamics simulations.
    • Energy conservation in molecular dynamics is accurately maintained with the post-SCF dDsC approach.

    Conclusions:

    • The post-self-consistent-field (post-SCF) approach for dDsC is an excellent approximation for both static properties and molecular dynamics.
    • System-dependent dispersion corrections offer a robust and reliable alternative to empirical methods.
    • Accurate treatment of dispersion interactions is achievable with computationally feasible methods.