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

Electronic Structure of Atoms02:28

Electronic Structure of Atoms


An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum numbers:  n, l, ml, and...
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization
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...
Atomic Orbitals02:44

Atomic Orbitals

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.
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams
Radicals: Electronic Structure and Geometry01:07

Radicals: Electronic Structure and Geometry

This lesson delves into the geometry of a radical, which is influenced by the electronic structure of the molecule. The principle is similar to that of a lone pair, where the unpaired electron influences the geometry at the radical center.
Accordingly, the structure of a trivalent radical lies between the geometries of carbocations and carbanions. An sp2-hybridized carbocation is trigonal planar, while an sp3-hybridized carbanion is trigonal pyramidal. Here, the difference in geometry is...

You might also read

Related Articles

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

Sort by
Same author

Replica Exchange Nested Sampling.

Journal of chemical theory and computation·2025
Same author

Evaluation of PD-1 and interleukin-10-receptor expression by T lymphocytes in malignant and benign pleural effusions.

Clinical and experimental medicine·2024
Same author

Evaluation of PD-1 T lymphocytes in bronchoalveolar lavage in lung cancer compared to benign lung diseases.

Clinical and experimental medicine·2023
Same author

Accelerating atomic structure search with cluster regularization.

The Journal of chemical physics·2018
Same author

Rotation and diffusion of naphthalene on Pt(111).

The Journal of chemical physics·2018
Same author

On-the-Fly Machine Learning of Atomic Potential in Density Functional Theory Structure Optimization.

Physical review letters·2018

Related Experiment Video

Updated: Jun 3, 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

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method.

J Enkovaara1, C Rostgaard, J J Mortensen

  • 1CSC-IT Center for Science Ltd., Espoo, Finland.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|March 12, 2011
PubMed
Summary

The GPAW software package utilizes the projector augmented-wave (PAW) method with real-space grids for efficient electronic structure calculations. It offers flexibility with both grid and atomic orbital bases, enabling advanced simulations in materials science and quantum chemistry.

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

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

Related Experiment Videos

Last Updated: Jun 3, 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

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

Area of Science:

  • Materials Science
  • Quantum Chemistry
  • Computational Physics

Background:

  • Electronic structure calculations are crucial in materials science and quantum chemistry.
  • Density-functional theory (DFT) simplifies the many-body problem but presents numerical challenges.
  • Traditional methods like plane waves or localized basis sets have limitations.

Purpose of the Study:

  • Introduce the projector augmented-wave (PAW) method implemented in the GPAW program package.
  • Highlight the advantages of real-space grid representations for computational scalability and convergence.
  • Present the integration of localized atomic-orbital basis sets for enhanced flexibility.

Main Methods:

  • Utilized the projector augmented-wave (PAW) method with a uniform real-space grid.
  • Implemented both linear-response and time-propagation schemes for time-dependent density-functional theory (TDDFT).
  • Incorporated non-equilibrium Green functions for electron transport calculations.

Main Results:

  • Demonstrated good computational scalability and systematic convergence properties with real-space grids.
  • Showcased the complementary nature of grid and localized atomic-orbital basis sets in GPAW.
  • Enabled calculations of ground-state properties, excited states via TDDFT, and electron transport.

Conclusions:

  • GPAW provides a flexible and efficient platform for advanced electronic structure calculations.
  • The combination of real-space grids and atomic basis sets offers significant advantages.
  • The implemented TDDFT and electron transport capabilities expand the scope of materials simulations.