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 Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

24.7K
According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
24.7K
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

51.8K
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...
51.8K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

36.6K
sp3d and sp3d 2 Hybridization
36.6K
Resonance and Hybrid Structures02:16

Resonance and Hybrid Structures

20.1K
According to the theory of resonance, if two or more Lewis structures with the same arrangement of atoms can be written for a molecule, ion, or radical, the actual distribution of electrons is an average of that shown by the various Lewis structures.
Resonance Structures and Resonance Hybrids
The Lewis structure of a nitrite anion (NO2−) may actually be drawn in two different ways, distinguished by the locations of the N–O and N=O bonds.
20.1K
Valence Bond Theory02:42

Valence Bond Theory

8.9K
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...
8.9K
Valence Bond Theory02:45

Valence Bond Theory

39.0K
Overview of Valence Bond Theory
39.0K

You might also read

Related Articles

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

Sort by
Same author

Blockade of interleukin-6 (IL-6) signaling in dedifferentiated liposarcoma (DDLPS) decreases mouse double minute 2 (MDM2) oncogenicity via alternative splicing.

PloS one·2025
Same author

Developmental gene expression in the eyes of the pygmy squid Xipholeptos notoides.

Journal of experimental zoology. Part B, Molecular and developmental evolution·2024
Same author

Engineering surface dipoles on mixed conducting oxides with ultra-thin oxide decoration layers.

Nature communications·2024
Same author

Nonzero spontaneous electric polarization in metals: novel predictive methods and applications.

Scientific reports·2024
Same author

Origin of the success of mGGAs for bandgaps.

The Journal of chemical physics·2023
Same author

DFT + <i>U</i> Simulation of the X-ray Absorption Near-Edge Structure of Bulk UO<sub>2</sub> and PuO<sub>2</sub>.

The journal of physical chemistry. C, Nanomaterials and interfaces·2023

Related Experiment Video

Updated: May 7, 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

7.5K

Hybrid functionals for solids with an optimized Hartree-Fock mixing parameter.

David Koller1, Peter Blaha, Fabien Tran

  • 1Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|October 11, 2013
PubMed
Summary

This study optimizes hybrid functionals for solid-state calculations by dynamically adjusting the Hartree-Fock exchange fraction (α) based on the static dielectric constant (ε). This method improves accuracy for material properties like band gaps.

More Related Videos

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

9.2K
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

7.2K

Related Experiment Videos

Last Updated: May 7, 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

7.5K
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

9.2K
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

7.2K

Area of Science:

  • Computational Materials Science
  • Solid-State Physics
  • Quantum Chemistry

Background:

  • Hybrid functionals are increasingly used in solid-state calculations.
  • A fixed fraction of Hartree-Fock exchange (α) often lacks universal accuracy.
  • System-specific properties can enhance functional flexibility and predictive power.

Purpose of the Study:

  • To explore and refine the use of the static dielectric constant (ε) for determining the Hartree-Fock exchange fraction (α).
  • To develop an optimized scheme linking ε and α based on experimental band gaps.
  • To improve the accuracy and efficiency of hybrid functional calculations for materials.

Main Methods:

  • A novel scheme recalculates ε and consequently α iteratively within the self-consistent procedure.
  • The ε-α relationship is optimized using experimental band gap data.
  • The approach is tested in conjunction with a non-self-consistent hybrid approximation for computational speed-up.

Main Results:

  • Accurate predictions of band gaps and lattice constants for semiconductors and insulators.
  • Demonstration of improved accuracy compared to fixed-α methods.
  • Significant acceleration of calculations when combined with non-self-consistent approximations, maintaining high accuracy.

Conclusions:

  • Dynamically optimizing the Hartree-Fock exchange fraction (α) via the static dielectric constant (ε) offers a more accurate approach for solid-state calculations.
  • This iterative, system-dependent method enhances the reliability of hybrid functional predictions.
  • The combined non-self-consistent approach provides a computationally efficient yet accurate alternative for materials modeling.