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

Phase dilemma in density matrix functional theory.

Katarzyna Pernal1, Jerzy Cioslowski

  • 1Institute of Physics, University of Szczecin, Wielkopolska 15, 70-451 Szczecin, Poland.

The Journal of Chemical Physics
|July 23, 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

Why projection-based WF-in-DFT cannot be exact, even with the exact exchange-correlation functional. Formal and practical sources of errors.

The Journal of chemical physics·2026
Same author

Optimally Tuned Multiconfigurational Short-Range DFT for Linear Response Properties.

The journal of physical chemistry. A·2026
Same author

Projection-Based DMRG-in-DFT Embedding Corrected by Nonadditive Exchange-Correlation.

Journal of chemical theory and computation·2026
Same author

Multireference Dynamic Correlation Energy from the Combined Particle-Hole and Particle-Particle Adiabatic Connection with Random Phase Approximation.

Journal of chemical theory and computation·2026
Same author

Drachmanization revisited.

The Journal of chemical physics·2025
Same author

Correcting Basis Set Incompleteness in Wave Function Correlation Energy by Dressing Electronic Hamiltonian with an Effective Short-Range Interaction.

The journal of physical chemistry letters·2025
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 presents a new method for calculating electron-electron repulsion energy using natural orbitals and density matrix functional theory. It addresses the phase dilemma in density matrix functional theory, offering a derivation for the Kollmar-Hess functional.

Area of Science:

  • Quantum Chemistry
  • Computational Physics

Background:

  • Density Matrix Functional Theory (DMF) is crucial for calculating electron-electron repulsion energy.
  • Configuration Interaction (CI) expansions are used to approximate electronic wave functions.

Purpose of the Study:

  • To develop a convenient formulation for searching electronic wave functions within DMF theory.
  • To address the phase dilemma in rigorous DMF approaches.
  • To derive the Kollmar-Hess functional.

Main Methods:

  • Parametrization of coefficients in a CI expansion.
  • Constraining wave functions by natural orbitals (NOs) and occupation numbers.
  • Developing an explicit expression for V(ee)(Gamma) using Coulomb and exchange integrals.

Related Experiment Videos

Main Results:

  • An explicit expression for the electron-electron repulsion energy functional (V(ee)) was derived.
  • The study identified the 'phase dilemma' as a significant bottleneck in DMF theory.
  • A simple approximation led to a strict derivation of the Kollmar-Hess functional.

Conclusions:

  • The proposed CI parametrization offers a practical approach to DMF.
  • The phase dilemma remains a critical challenge for rigorous DMF.
  • The work provides a validated derivation for the Kollmar-Hess functional.