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

Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

69.3K
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...
69.3K
Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

33.0K
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...
33.0K
The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

61.6K
Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.
61.6K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

50.2K
sp3d and sp3d 2 Hybridization
50.2K
Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving01:29

Mechanistic Models: Compartment Models in Algorithms for Numerical Problem Solving

394
Mechanistic models play a crucial role in algorithms for numerical problem-solving, particularly in nonlinear mixed effects modeling (NMEM). These models aim to minimize specific objective functions by evaluating various parameter estimates, leading to the development of systematic algorithms. In some cases, linearization techniques approximate the model using linear equations.
In individual population analyses, different algorithms are employed, such as Cauchy's method, which uses a...
394
Resonance and Hybrid Structures02:16

Resonance and Hybrid Structures

28.9K
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.
28.9K

You might also read

Related Articles

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

Sort by
Same author

Optimization of B97-Type Density Functional Approximation, Global Hybrid, and Range-Separated Hybrid Energy Functionals with the D4 Dispersion Corrections in TAO-DFT.

Journal of chemical theory and computation·2025
Same author

Effect of Oriented External Electric Fields on the Electronic Properties of Linear Acenes: A Thermally Assisted Occupation DFT Study.

Molecules (Basel, Switzerland)·2024
Same author

Corrigendum to "Salicylaldehyde built fluorescent probe for dual sensing of Al<sup>3+</sup>, Zn<sup>2+</sup> ions: Applications in latent fingerprint, bio-imaging & real sample analysis" [Food Chemistry 441 (2024) 138362].

Food chemistry·2024
Same author

Electronic Properties of Graphene Nano-Parallelograms: A Thermally Assisted Occupation DFT Computational Study.

Molecules (Basel, Switzerland)·2024
Same author

Salicylaldehyde built fluorescent probe for dual sensing of Al<sup>3+</sup>, Zn<sup>2+</sup> ions: Applications in latent fingerprint, bio-imaging & real sample analysis.

Food chemistry·2024
Same author

Real-Time Extension of TAO-DFT.

Molecules (Basel, Switzerland)·2023

Related Experiment Video

Updated: Mar 26, 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

9.1K

SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters.

Kerwin Hui1, Jeng-Da Chai1

  • 1Department of Physics, National Taiwan University, Taipei 10617, Taiwan.

The Journal of Chemical Physics
|February 1, 2016
PubMed
Summary
This summary is machine-generated.

New density functionals based on the SCAN semilocal model were developed. These SCAN-based models show improved accuracy for self-interaction and noncovalent interactions, with SCAN0-2 being highly reliable across various applications.

More Related Videos

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

13.5K
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

8.5K

Related Experiment Videos

Last Updated: Mar 26, 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

9.1K
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

13.5K
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

8.5K

Area of Science:

  • Quantum Chemistry
  • Computational Materials Science
  • Condensed Matter Physics

Background:

  • The development of accurate and efficient density functionals is crucial for computational chemistry and physics.
  • Existing hybrid and double-hybrid functionals often rely on empirical fitting parameters.
  • The strongly constrained and appropriately normed (SCAN) semilocal density functional offers a promising nonempirical starting point.

Purpose of the Study:

  • To incorporate the SCAN semilocal density functional into existing hybrid and double-hybrid models.
  • To develop new parameter-free density functionals.
  • To evaluate the performance of these new functionals for various chemical and physical problems.

Main Methods:

  • Integration of the SCAN semilocal density functional into four established hybrid and double-hybrid frameworks.
  • Development of one hybrid (SCAN0) and three double-hybrid (SCAN0-DH, SCAN-QIDH, SCAN0-2) functionals.
  • Systematic assessment of the functionals' accuracy for thermochemistry, kinetics, noncovalent interactions, and self-interaction errors.

Main Results:

  • The proposed SCAN-based double-hybrid functionals consistently outperform the parent SCAN functional.
  • Significant improvements were observed in addressing self-interaction problems and noncovalent interactions.
  • The SCAN0-2 functional, featuring specific proportions of Hartree-Fock exchange and MP2 correlation, demonstrated high reliability across diverse applications.

Conclusions:

  • New parameter-free hybrid and double-hybrid density functionals incorporating the SCAN functional have been successfully developed.
  • SCAN-based double-hybrid functionals offer enhanced accuracy, particularly for self-interaction and noncovalent interactions.
  • SCAN0-2 emerges as a robust and accurate functional for a wide spectrum of computational chemistry and physics applications.