Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Related Concept Videos

Thermodynamic Potentials

Thermodynamic Potentials

Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...

Debye–Huckel–Onsager Conductance Equation

Debye–Huckel–Onsager Conductance Equation

The Debye-Hückel-Onsager equation is a cornerstone of physical chemistry, providing a method to determine the molar conductance (Λm) and molar conductance at infinite dilution (Λ°m) for uni-univalent electrolytes.Uni-univalent electrolytes are electrolytes that dissociate in solution to produce one cation with a +1 charge and one anion with a –1 charge per formula unit.This equation addresses two crucial phenomena: the asymmetry effect and the electrophoretic effect. According to this equation,...

Electrostatic Boundary Conditions in Dielectrics

Electrostatic Boundary Conditions in Dielectrics

When an electric field passes from one homogeneous medium to another, crossing the boundary between the two mediums imparts a discontinuity in the electric field. This results in electrostatic boundary conditions that depend on the type of mediums the field propagates through.
Consider a case where both the mediums across a boundary are two different dielectric materials. Recall that the electric field and electric displacement are proportional and related through the material's permittivity.

Van der Waals Equation

Van der Waals Equation

The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...

Electrostatic Boundary Conditions

Electrostatic Boundary Conditions

Consider an external electric field propagating through a homogeneous medium. When the electric field crosses the surface boundary of the medium, it undergoes a discontinuity. The electric field can be resolved into normal and tangential components. The amount by which the field changes at any boundary is given by the difference between the field components above and below the surface boundary.
The surface integral of an electric field is given by Gauss's law in integral form and is related to...

Potential-Energy Criterion for Equilibrium

Potential-Energy Criterion for Equilibrium

Potential energy or potential function plays an essential role in determining the stability of a mechanical system. If a system is subjected to both gravitational and elastic forces, the potential function of the system can be expressed as the algebraic sum of gravitational and elastic potential energy. If the system is in equilibrium and is displaced by a small amount, then the work done on the system equals the negative of the change in the system's potential energy from the initial to the...

You might also read

Related Articles

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

Sort by

Same author

Adiabatic Connection Correlation Functionals in Metallic Solids from Hartree-Fock Gaussian Basis Set Ground State.

The journal of physical chemistry letters·2026

Same author

Adiabatic Connection Methods Applied to Molecular Crystals.

Journal of chemical theory and computation·2026

Same author

Surface properties of Ga-Cu based liquid-metal alloys: impact of Cu dilution, topography, and alloy liquefaction.

RSC applied interfaces·2026

Same author

Analyzing the response of exchange-correlation potentials of chain-like molecules to electric fields by Kohn-Sham inversion and evaluation of the response within the random phase approximation.

The Journal of chemical physics·2025

Same author

Mixed Gaussian and plane wave basis set implementation of the random phase approximation and of σ-functionals within the program package CP2K.

The Journal of chemical physics·2025

Same author

Site Preferences of Copper and Cobalt Monobenzo Porphyrins in a Trans-Dibenzo Adsorption Structure on Cu(111).

Chemphyschem : a European journal of chemical physics and physical chemistry·2025

Search research articles

Related Experiment Video

Updated: Jul 5, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Multiconfiguration optimized effective potential method for a density-functional treatment of static correlation.

Martin Weimer¹, Fabio Della Sala, Andreas Görling

¹Lehrstuhl für Theoretische Chemie and Interdisciplinary Center for Molecular Materials, Universität Erlangen-Nürnberg, Egerlandstr. 3, D-91058 Erlangen, Germany.

The Journal of Chemical Physics

|April 17, 2008

Summary

This summary is machine-generated.

A new multiconfiguration optimized effective potential (MCOEP) method accurately treats static correlation in density-functional theory. This approach provides meaningful spectra for electronic states and describes challenging chemical scenarios.

More Related Videos

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

Related Experiment Videos

Last Updated: Jul 5, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

Area of Science:

Quantum Chemistry
Computational Chemistry
Density-Functional Theory

Background:

Static correlation presents a significant challenge in electronic structure calculations.
Existing methods like MCSCF and DFT combinations have limitations in describing static correlation.
Accurate treatment of static correlation is crucial for understanding chemical bonding and reactions.

Purpose of the Study:

To develop a novel density-functional framework for treating static correlation.
To introduce the multiconfiguration optimized effective potential (MCOEP) method.
To enable accurate description of electronic ground and excited states in challenging systems.

Main Methods:

Derivation of the multiconfiguration optimized effective potential (MCOEP) method.
Implementation using the localized Hartree-Fock approximation, forming a multiconfiguration localized Hartree-Fock approach.
Application to model systems exhibiting strong static correlation.

Main Results:

The MCOEP method yields well-defined and physically meaningful orbital and eigenvalue spectra.
The method successfully describes electronic ground and excited states.
Demonstrated capability in treating strong static correlation phenomena.

Conclusions:

The developed MCOEP method offers a robust approach to static correlation within DFT.
The multiconfiguration localized Hartree-Fock implementation is effective for challenging chemical problems.
This work advances the accurate computational modeling of electronic structure.