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

Molecular Orbital Theory I02:35

Molecular Orbital Theory I

32.2K
Overview of Molecular Orbital Theory
32.2K
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

19.3K
Molecular Orbital Energy Diagrams
19.3K
MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

10.6K
The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
10.6K
Electron Orbital Model01:18

Electron Orbital Model

67.9K
Orbitals are the areas outside of the atomic nucleus where electrons are most likely to reside. They are characterized by different energy levels, shapes, and three-dimensional orientations. The location of electrons is described most generally by a shell or principal energy level, then by a subshell within each shell, and finally, by individual orbitals found within the subshells.
The first shell is closest to the nucleus, and it has only one subshell with a single spherical orbital called the...
67.9K
Atomic Orbitals02:44

Atomic Orbitals

33.7K
An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.
33.7K
Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

19.5K
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...
19.5K

You might also read

Related Articles

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

Sort by
Same author

Single-cell atlas of photoaged skin reveals JAK-STAT blockade as a strategy to reverse dermal remodeling.

Frontiers in immunology·2026
Same author

Cerebral hemodynamic changes in neonates with different types of patent ductus arteriosus: a study using transcranial Doppler ultrasound.

BMC pediatrics·2026
Same author

[Expression of S100P in Lung Adenocarcinoma and Its Clinical Significance].

Zhongguo fei ai za zhi = Chinese journal of lung cancer·2026
Same author

Uni-portal non-coaxial spinal endoscopic surgery via crossing midline approach for cervical radiculopathy: a case series of four patients.

Annals of medicine and surgery (2012)·2026
Same author

Ferroptosis in Doxorubicin-Induced Cardiotoxicity: From Molecular Mechanisms to Therapeutic Strategies and Clinical Management Paradigms.

Reviews in cardiovascular medicine·2026
Same author

ScQCenrich enables multi-metric quality control for single-cell RNA sequencing.

Communications biology·2026

Related Experiment Video

Updated: Jul 12, 2025

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

8.2K

Orbital-Free Density Functional Theory: An Attractive Electronic Structure Method for Large-Scale First-Principles

Wenhui Mi1,2,3, Kai Luo4, S B Trickey5

  • 1Key Laboratory of Material Simulation Methods & Software of Ministry of Education, College of Physics, Jilin University, Changchun 130012, PR China.

Chemical Reviews
|October 23, 2023
PubMed
Summary

Orbital-free Density Functional Theory (OFDFT) offers a computationally efficient alternative to Kohn-Sham DFT, enabling larger simulations. This review explores OFDFT

More Related Videos

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

8.5K
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

7.7K

Related Experiment Videos

Last Updated: Jul 12, 2025

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

8.2K
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

8.5K
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

7.7K

Area of Science:

  • Computational Chemistry
  • Materials Science
  • Condensed Matter Physics

Background:

  • Kohn-Sham Density Functional Theory (KSDFT) is widely used but computationally expensive for large systems.
  • The high cost of KSDFT arises from calculating Kohn-Sham orbitals, limiting its application in large-scale simulations.
  • Orbital-free DFT (OFDFT) eliminates the need for explicit orbital calculations, offering a more scalable approach.

Purpose of the Study:

  • To review the historical context and theoretical foundations of OFDFT.
  • To discuss the challenges and recent advancements in developing accurate kinetic energy density functionals (KEDFs) for OFDFT.
  • To survey numerical techniques and applications of OFDFT in various scientific domains.

Main Methods:

  • Review of existing literature on OFDFT and KEDFs.
  • Analysis of different types of KEDFs, including one-point, two-point, and machine-learned functionals.
  • Survey of numerical algorithms and implementation strategies for OFDFT.

Main Results:

  • OFDFT achieves near-linear scaling with system size, significantly reducing computational cost compared to KSDFT.
  • Progress has been made in developing approximate KEDFs, although challenges remain.
  • Various KEDFs and numerical methods are being explored to enhance OFDFT accuracy and applicability.

Conclusions:

  • OFDFT presents a promising avenue for simulating larger and more complex systems than currently feasible with KSDFT.
  • Continued development of KEDFs and numerical methods is crucial for realizing the full potential of OFDFT.
  • OFDFT applications are emerging in materials science, chemistry, and physics, enabling exploration of new phenomena.