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

The Quantum-Mechanical Model of an Atom

The Quantum-Mechanical Model of an Atom

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.

Hybridization of Atomic Orbitals II

Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization

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...

Valence Bond Theory and Hybridized Orbitals

Valence Bond Theory and Hybridized Orbitals

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...

π Electron Effects on Chemical Shift: Overview

π Electron Effects on Chemical Shift: Overview

An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...

Quantum Numbers

Quantum Numbers

It is said that the energy of an electron in an atom is quantized; that is, it can be equal only to certain specific values and can jump from one energy level to another but not transition smoothly or stay between these levels.

You might also read

Related Articles

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

Sort by

Same author

Activation of methane by U+ studied by guided ion beam tandem mass spectrometry and quantum chemistry.

The Journal of chemical physics·2026

Same author

Chemist: A Domain-Specific Language by Chemists for Chemists.

The journal of physical chemistry. A·2025

Same author

Phase Change-Mediated Capture of Carbon Dioxide from Air with a Molecular Triamine Network Solid.

Journal of the American Chemical Society·2025

Same author

A circuit-generated quantum subspace algorithm for the variational quantum eigensolver.

The Journal of chemical physics·2024

Same author

Equivariant Neural Networks Utilizing Molecular Clusters for Accurate Molecular Crystal Lattice Energy Predictions.

ACS omega·2024

Same author

4f-Orbital mixing increases the magnetic susceptibility of Cp'<sub>3</sub>Eu.

Chemical science·2024

Search research articles

Related Experiment Video

Updated: Dec 11, 2025

Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform

Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform

Published on: August 2, 2019

Chemistry on Quantum Computers with Virtual Quantum Subspace Expansion.

Miroslav Urbanek¹, Daan Camps¹, Roel Van Beeumen¹

¹Computational Research Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States.

Journal of Chemical Theory and Computation

|August 22, 2020

Summary

Quantum computing simulations for chemical systems now achieve full basis accuracy for hydrogen and lithium dimers using virtual quantum subspace expansion. This method overcomes noise challenges and enables accurate potential energy curves for molecules like nitrogen.

More Related Videos

Large Scale Energy Efficient Sensor Network Routing Using a Quantum Processor Unit

Large Scale Energy Efficient Sensor Network Routing Using a Quantum Processor Unit

Published on: September 8, 2023

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Published on: June 8, 2018

Related Experiment Videos

Last Updated: Dec 11, 2025

Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform

Scalable Quantum Integrated Circuits on Superconducting Two-Dimensional Electron Gas Platform

Published on: August 2, 2019

Large Scale Energy Efficient Sensor Network Routing Using a Quantum Processor Unit

Large Scale Energy Efficient Sensor Network Routing Using a Quantum Processor Unit

Published on: September 8, 2023

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Published on: June 8, 2018

Area of Science:

Quantum Computing
Computational Chemistry
Quantum Algorithms

Background:

Quantum simulations of chemical systems are typically limited to small systems due to computational resource constraints.
Accurate quantum simulations require methods that can handle large basis sets, which are challenging for current quantum hardware.
Noise in quantum computations can destabilize key algorithmic components like the generalized eigenvalue problem.

Purpose of the Study:

To demonstrate the experimental feasibility of virtual quantum subspace expansion (VQSE) for achieving high-accuracy quantum chemical simulations.
To address and mitigate the impact of experimental noise on quantum algorithms used in chemical simulations.
To obtain accurate potential energy curves for molecular systems using quantum computational approaches.

Main Methods:

Experimental implementation of the virtual quantum subspace expansion (VQSE) algorithm.
Development of a noise-minimization technique for the generalized eigenvalue problem in quantum simulations.
Classical computer simulation of the nitrogen dimer using quantum methods to obtain its potential energy curve.

Main Results:

VQSE achieved full basis accuracy for hydrogen and lithium dimers, matching simulations that would typically require over 20 qubits.
The developed noise-reduction approach enhanced the stability of the generalized eigenvalue problem, crucial for quantum algorithms.
An accurate potential energy curve for the nitrogen dimer was successfully obtained via a classical quantum simulation.

Conclusions:

VQSE is a promising technique for achieving high-accuracy chemical simulations on near-term quantum computers, overcoming basis set limitations.
The noise mitigation strategy is vital for the practical application of quantum algorithms in computational chemistry.
This work paves the way for more complex molecular simulations using quantum computing, even on classical hardware with quantum algorithms.