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 Concept Videos

Debye–Huckel–Onsager Conductance Equation01:28

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,...
Theory of Metallic Conduction01:17

Theory of Metallic Conduction

The conduction of free electrons inside a conductor is best described by quantum mechanics. However, a classical model makes predictions close to the results of quantum mechanics. It is called the theory of metallic conduction.
In this theory, Newton's second law of motion is used to determine the acceleration of an electron in the presence of an applied electric field. Then, its velocity is expressed via this acceleration.
An electron moves through the crystal, containing positive ions,...
Bonding in Metals02:32

Bonding in Metals

Metallic bonds are formed between two metal atoms. A simplified model to describe metallic bonding has been developed by Paul Drüde called the “Electron Sea Model”.
Van der Waals Equation01:10

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...
Valence Bond Theory02:42

Valence Bond Theory

Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
Valence Bond Theory02:45

Valence Bond Theory

Overview of Valence Bond Theory

You might also read

Related Articles

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

Sort by
Same author

Adiabatic Connection Methods Applied to Molecular Crystals.

Journal of chemical theory and computation·2026
Same author

On the Structure and Redox Behavior of Ni and Cu Single Atoms Supported on Carbon Nitride.

Angewandte Chemie (International ed. in English)·2026
Same author

Tuning of Electron-Donating Metal-Organic Frameworks toward High-Performance Triboelectric Nanogenerators for Self-Powered Shear Sensing.

ACS applied materials & interfaces·2026
Same author

Water Adsorption Properties of Boron Carbonitride Monolayers: Effects of Substitution Patterns and Alumina Support.

ACS omega·2026
Same author

BEST-CSP Benchmark Study of Polymorphs I and II of Sulfamerazine and the Perils of Polytype Polymorphs.

Crystal growth & design·2026
Same author

Toward a thermodynamic stability order of the phosphorus allotropes.

RSC advances·2025
Same journal

Low-Temperature Deposition of Polycrystalline ε-Ga<sub>2</sub>O<sub>3</sub> for Deep Ultraviolet Perceptual Photodetection.

The journal of physical chemistry letters·2026
Same journal

A Unified Framework for Co-optimizing Activity, Selectivity, and Stability in Single-Atom Alloy Catalysts for CO<sub>2</sub> Electroreduction.

The journal of physical chemistry letters·2026
Same journal

Spiking without Resets: Continuous Integrate-and-Fire Dynamics in Neuronal Circuits.

The journal of physical chemistry letters·2026
Same journal

Regulating Electron-Density Distribution of Pyridine Derivative Passivators for Efficient Carbon-Based CsPbI<sub>3-x</sub>Br<sub><i>x</i></sub> Perovskite Solar Cells.

The journal of physical chemistry letters·2026
Same journal

Revealing Metal-Node-Dependent Intralayer Conjugation and Thickness-Dependent Interlayer Interactions in Photoconductive MOFs.

The journal of physical chemistry letters·2026
Same journal

Solvent Engineering of Quasi-2D Dion-Jacobson Perovskites Reveals Narrow Composition Tolerance for Indoor Photovoltaics.

The journal of physical chemistry letters·2026
See all related articles

Related Experiment Video

Updated: Jun 11, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

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

Fabio Della Sala1,2, Fulvio Sarcinella1,2, Lucian A Constantin1

  • 1Institute for Microelectronics and Microsystems (CNR-IMM), Via Monteroni, Campus Unisalento, 73100 Lecce, Italy.

The Journal of Physical Chemistry Letters
|June 10, 2026
PubMed
Summary
This summary is machine-generated.

Adiabatic Connection Integrand Interpolation (ACII) methods accurately predict metallic properties. A novel approach using Density Parameter Interpolation (DPI) and specific strong interaction functionals improves lattice constants and correlation energies for metals.

More Related Videos

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

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

Published on: May 27, 2020

Related Experiment Videos

Last Updated: Jun 11, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

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

Published on: May 27, 2020

Area of Science:

  • Computational chemistry
  • Condensed matter physics
  • Materials science

Background:

  • Adiabatic Connection Integrand Interpolation (ACII) methods blend Görling-Levy second-order perturbation theory (GL2) with strong interaction density functionals.
  • ACII has shown success in molecular, strongly correlated systems, and the uniform electron gas (UEG).
  • The GL2 term diverges in real metallic solids, posing challenges for existing ACII methods.

Purpose of the Study:

  • To adapt and test ACII methods for metallic solids, specifically addressing the divergence of the GL2 term.
  • To evaluate different ACII approaches for accuracy in UEG correlation and strong interaction functionals.
  • To compare calculated metallic properties with reference data and state-of-the-art Density Functional Theory (DFT) methods.

Main Methods:

  • Calculations utilized Hartree-Fock (HF) ground states optimized with a novel derivative-free approach and Gaussian Type Orbitals.
  • Tested various ACII strategies, including Density Parameter Interpolation (DPI) for UEG correlation.
  • Employed the Point-charge-plus-Continuum (PC) model for strong interaction functionals.

Main Results:

  • The Density Parameter Interpolation (DPI) ACII approach, combined with a strong interaction functional matching the Wigner crystal PC model, accurately reproduces the second-order gradient-expansion correlation coefficient.
  • This optimized ACII method achieves accuracy comparable to leading DFT approaches for lattice constants and bulk correlation energies in metals.
  • Combining DPI with GL2 correlation for atoms yields accurate cohesive energies, avoiding common DFT error cancellation.

Conclusions:

  • The developed ACII method, specifically DPI with an accurate strong interaction functional, provides a reliable tool for calculating properties of metallic solids.
  • This approach overcomes limitations of previous methods by accurately handling the GL2 term divergence in metals.
  • The findings offer a pathway to more accurate and reliable computational materials science for metallic systems.