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

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...
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization
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,...
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
Electrostatic Boundary Conditions in Dielectrics01:27

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.
Induced Electric Dipoles01:28

Induced Electric Dipoles

A permanent electric dipole orients itself along an external electric field. This rotation can be quantified by defining the potential energy because the external torque does work in rotating it. Then, the potential energy is minimum at the parallel configuration and maximum at the antiparallel configuration. While the former is a stable equilibrium, the latter is an unstable equilibrium.
Since the absolute value of potential energy holds no physical meaning, its zero value can be chosen as per...

You might also read

Related Articles

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

Sort by
Same author

Triple-junction solar cells with improved carrier and photon management.

Nature·2026
Same author

Electronic energy levels of aqueous hydroxyl species.

Physical chemistry chemical physics : PCCP·2025
Same author

Range-separated hybrid functionals for accurate prediction of band gaps of extended systems.

npj computational materials·2024
Same author

High-Quality Data Enabling Universality of Band Gap Descriptor and Discovery of Photovoltaic Perovskites.

Journal of the American Chemical Society·2024
Same author

Dynamics of the charge transfer to solvent process in aqueous iodide.

Nature communications·2024
Same author

Absolute energy levels of liquid water from many-body perturbation theory with effective vertex corrections.

Proceedings of the National Academy of Sciences of the United States of America·2024
Same journal

Large-scale discovery and annotation of substructure patterns in mass spectrometry profiles.

Nature communications·2026
Same journal

Salmonella SopB suppresses post-transcriptionally regulated cytokine release to reduce early tissue inflammation and delay disease progression.

Nature communications·2026
Same journal

A human-specific microRNA controls the timing of excitatory synaptogenesis.

Nature communications·2026
Same journal

An HMA-like integrated domain in the wheat tandem kinase WTK4 recognises an RNase-like pathogen effector.

Nature communications·2026
Same journal

Learning regularities in noise engages both neural predictive activity and representational changes.

Nature communications·2026
Same journal

The H3K4 methyltransferase KMT2D is an essential cofactor for GATA1 at erythroid gene enhancers.

Nature communications·2026
See all related articles

Related Experiment Video

Updated: Jul 6, 2026

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

Dielectric-dependent hybrid functional based on meta-GGA.

Stefan Riemelmoser1, Xun Xu2,3, Alfredo Pasquarello2

  • 1Chaire de Simulation à l'Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland. stefan.riemelmoser@epfl.ch.

Nature Communications
|July 4, 2026
PubMed
Summary
This summary is machine-generated.

A new dielectric-dependent hybrid functional, DD-r2SCANH, improves electronic structure calculations. It accurately predicts band gaps for semiconductors by using more precise dielectric constants from the r2SCAN meta-GGA functional.

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

Electron Channeling Contrast Imaging for Rapid III-V Heteroepitaxial Characterization
07:50

Electron Channeling Contrast Imaging for Rapid III-V Heteroepitaxial Characterization

Published on: July 17, 2015

Related Experiment Videos

Last Updated: Jul 6, 2026

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

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

Electron Channeling Contrast Imaging for Rapid III-V Heteroepitaxial Characterization
07:50

Electron Channeling Contrast Imaging for Rapid III-V Heteroepitaxial Characterization

Published on: July 17, 2015

Area of Science:

  • Computational materials science
  • Quantum chemistry

Background:

  • Semilocal density functionals like Perdew-Burke-Ernzerhof (PBE) often underestimate experimental band gaps.
  • Hybrid functionals improve band gap prediction by incorporating Fock exchange, with optimal mixing parameters varying by material.

Purpose of the Study:

  • To develop a more accurate dielectric-dependent hybrid functional (DDH).
  • To leverage the improved accuracy of the r2SCAN meta-GGA functional for dielectric constants.

Main Methods:

  • Calculated dielectric constants using the r2SCAN meta-GGA functional.
  • Developed the DD-r2SCANH functional, a DDH based on r2SCAN.
  • Compared DD-r2SCANH performance against PBE-based DDH for electronic structure properties, particularly band gaps.

Main Results:

  • The r2SCAN functional yields significantly more accurate dielectric constants than PBE.
  • DD-r2SCANH outperforms PBE-based DDH in predicting band gaps and other electronic properties.
  • Marked improvements were observed for narrow-gap semiconductors like Germanium (Ge) and Indium Arsenide (InAs), correcting PBE's metallic phase prediction.

Conclusions:

  • Dielectric-dependent hybrid functionals based on accurate dielectric constants offer superior electronic structure predictions.
  • DD-r2SCANH represents a significant advancement for calculating band gaps in materials, especially narrow-gap semiconductors.