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

Potential functionals: dual to density functionals and solution to the v-representability problem.

Weitao Yang1, Paul W Ayers, Qin Wu

  • 1Department of Chemistry, Duke University, Durham, North Carolina 27708, USA.

Physical Review Letters
|April 20, 2004
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

A New Family of Seniority-Restricted Coupled Cluster Methods.

The journal of physical chemistry. A·2026
Same author

Ubiquitous Negative Electron Densities Discredit Smooth Energy Interpolation in Density Functional Theory.

The journal of physical chemistry letters·2026
Same author

Revisiting the Maximum Hardness Principle: A Quantitative Analysis on Reaction Datasets.

Journal of computational chemistry·2026
Same author

Topological regions and experimental carcinogenicity data of polycyclic aromatic hydrocarbons: a comprehensive resource for prediction models.

BMC research notes·2026
Same author

Seniority-zero linear canonical transformation theory.

The Journal of chemical physics·2026
Same author

Electronegativity as a Ranking of Atoms' and Functional Groups' Ability to Take Electrons from Other Moieties in a Molecule.

The journal of physical chemistry. A·2026

This study introduces a potential functional approach for calculating ground-state energy, offering a solution to the v-representability problem in density functional theory. This method also enhances calculations for Kohn-Sham noninteracting systems.

Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Materials Science

Background:

  • Density Functional Theory (DFT) is a powerful quantum mechanical method for electronic structure calculations.
  • The v-representability problem in DFT challenges the existence of a unique external potential for a given electron density.
  • The Hohenberg-Kohn theory forms the foundation of modern DFT.

Purpose of the Study:

  • To construct a potential functional and its variational principle for ground-state energy.
  • To address the v-representability problem within the Hohenberg-Kohn theory.
  • To establish a foundation for the optimized effective potential (OEP) approach and efficient ensemble Kohn-Sham calculations.

Main Methods:

  • Development of a potential functional formulation.

Related Experiment Videos

  • Application of variational principles to the constructed functional.
  • Formulation of a second potential functional for Kohn-Sham noninteracting systems.

    • Main Results:

    • A novel potential functional approach is constructed, dual to the density functional approach.
    • The proposed method provides a solution to the v-representability problem.
    • The second potential functional enables efficient ensemble Kohn-Sham calculations and supports the OEP approach.

    Conclusions:

    • The potential functional formulation offers a new perspective and solution to a fundamental problem in DFT.
    • This work advances computational methods for electronic structure and quantum systems.
    • The developed approach facilitates more efficient and accurate calculations for complex quantum systems.