Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Related Concept Videos

Atomic Orbitals

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.

Electronic Structure of Atoms

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 I

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...

Hybridization of Atomic Orbitals II

Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization

Atomic Absorption Spectroscopy: Atomization Methods

Atomic Absorption Spectroscopy: Atomization Methods

Atomic Absorption Spectroscopy (AAS) atomizes samples through flame atomization or electrothermal atomization. Flame atomization typically involves a nebulizer and spray chamber assembly to combine the sample with a fuel–oxidant mixture, creating a fine aerosol mist that enters a burner. Typically, the fuel and oxidant are combined in an approximately stoichiometric ratio. However, for atoms that are easily oxidized, a fuel-rich mixture may be more advantageous. Only about 5% of the aerosol...

Atomic Structure

Atomic Structure

All matter is composed of atoms, the smallest individual units of elements. Each atom is made up of three subatomic particles: protons, neutrons, and electrons. Together, these three particles account for the mass and the charge of an atom.The History of Atomic TheoryThe first person to propose that everything on Earth is made up of tiny particles was the Greek philosopher Democritus, around 450 B.C. He used the term atomos, Greek for “indivisible,” from which the modern term “atom” is derived.

You might also read

Related Articles

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

Sort by

Same author

Quantum Trajectory Separation and Attosecond Mapping in Liquid High-Harmonic Generation.

Physical review letters·2026

Same author

Understanding the density maximum of water with machine-learned potentials.

Science advances·2026

Same author

Combination of ivermectin and metformin promotes autophagy in MCF‑7 cells by inhibiting phosphorylation of the PI3K/AKT/mTOR pathway.

Oncology reports·2026

Same author

Ordered Ba<sub>2</sub>EuIrO<sub>6</sub> Double Perovskite With Active Ir─O<sub>bri</sub>─Eu Unit for Enhanced Electrocatalytic Oxygen Evolution in PEMWE.

Angewandte Chemie (International ed. in English)·2026

Same author

Real-Time Time-Dependent Density Functional Theory Simulations with Range-Separated Hybrid Functionals for Periodic Systems.

Journal of chemical theory and computation·2026

Same author

Establishment and characterization of primary canine mammary epithelial cells as a normal-like epithelial reference model.

Research in veterinary science·2026

Same journal

Interplay of Anisotropy, Dzyaloshinskii Moriya Interaction and Symmetry breaking Fields in a 2D XY Ferromagnet.

Journal of physics. Condensed matter : an Institute of Physics journal·2026

Same journal

Single-molecule electron transport near a charge-trapping orbital-level alignment.

Journal of physics. Condensed matter : an Institute of Physics journal·2026

Same journal

Δ<sub>T</sub>Noise as a Robust Diagnostic for Chiral, Helical and Trivial Edge Modes.

Journal of physics. Condensed matter : an Institute of Physics journal·2026

Same journal

A Quantum Framework for Negative Magnetoresistance in Multi-Weyl Semimetals.

Journal of physics. Condensed matter : an Institute of Physics journal·2026

Same journal

Magnetic anisotropy and electronic structure in surface-supported single rare-earth atom magnets: a topical review.

Journal of physics. Condensed matter : an Institute of Physics journal·2026

Same journal

Modeling thermal transport in AlN/GaN superlattices and heterostructures with machine-learned force fields.

Journal of physics. Condensed matter : an Institute of Physics journal·2026

See all related articles

Search research articles

Related Experiment Video

Updated: Jun 3, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Systematically improvable optimized atomic basis sets for ab initio calculations.

Mohan Chen¹, G-C Guo, Lixin He

¹Key Laboratory of Quantum Information, University of Science and Technology of China, Hefei, People's Republic of China.

Journal of Physics. Condensed Matter : an Institute of Physics Journal

|March 16, 2011

Summary

This summary is machine-generated.

We developed a new method to create optimized atomic basis sets for density-functional theory (DFT) calculations. This approach improves accuracy and transferability across various materials, including semiconductors and metals.

More Related Videos

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

Synthesizing Amino Acids Modified with Reactive Carbonyls in Silico to Assess Structural Effects Using Molecular Dynamics Simulations

Synthesizing Amino Acids Modified with Reactive Carbonyls in Silico to Assess Structural Effects Using Molecular Dynamics Simulations

Published on: April 26, 2024

Related Experiment Videos

Last Updated: Jun 3, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

Synthesizing Amino Acids Modified with Reactive Carbonyls in Silico to Assess Structural Effects Using Molecular Dynamics Simulations

Synthesizing Amino Acids Modified with Reactive Carbonyls in Silico to Assess Structural Effects Using Molecular Dynamics Simulations

Published on: April 26, 2024

Area of Science:

Materials Science
Computational Chemistry
Condensed Matter Physics

Background:

Accurate atomic basis sets are crucial for reliable density-functional theory (DFT) calculations.
Existing methods may lack systematic improvement or broad applicability across diverse material types.
Optimizing radial functions is key to improving wavefunction accuracy.

Purpose of the Study:

To introduce a novel, flexible scheme for constructing fully optimized atomic basis sets for DFT.
To enhance the accuracy and transferability of atomic orbitals in electronic structure calculations.
To provide a systematic way to improve basis set quality.

Main Methods:

Optimizing radial functions by minimizing wavefunction "spillage" between atomic orbital and plane wave calculations.
Utilizing dimer systems to assess and refine basis set parameters.
Systematically increasing basis set size within the developed framework.

Main Results:

The proposed spillage metric effectively indicates the convergence of total energy.
Cutoff radii of atomic orbitals significantly impact the quality of the basis sets.
The scheme demonstrates high accuracy and transferability across semiconductors, oxides, metals, and clusters.

Conclusions:

The developed scheme offers a robust and flexible method for generating high-quality atomic basis sets.
The optimized bases are suitable for a wide range of materials and DFT applications.
This approach facilitates more accurate and reliable electronic structure calculations.