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

The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

42.8K
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.
42.8K
The Bohr Model02:18

The Bohr Model

62.1K
Following the work of Ernest Rutherford and his colleagues in the early twentieth century, the picture of atoms consisting of tiny dense nuclei surrounded by lighter and even tinier electrons continually moving about the nucleus was well established. This picture was called the planetary model since it pictured the atom as a miniature “solar system” with the electrons orbiting the nucleus like planets orbiting the sun. The simplest atom is hydrogen, consisting of a single proton as...
62.1K
Quantum Numbers02:43

Quantum Numbers

35.3K
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.
35.3K
Atomic Nuclei: Nuclear Spin State Overview01:03

Atomic Nuclei: Nuclear Spin State Overview

1.1K
NMR-active nuclei have energy levels called 'spin states' that are associated with the orientations of their nuclear magnetic moments. In the absence of a magnetic field, the nuclear magnetic moments are randomly oriented, and the spin states are degenerate. When an external magnetic field is applied, the spin states have only 2 + 1 orientations available to them. A proton with = ½ has two available orientations. Similarly, for a quadrupolar nucleus with a nuclear spin value of...
1.1K
π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

1.1K
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,...
1.1K
Energy Diagrams, Transition States, and Intermediates02:13

Energy Diagrams, Transition States, and Intermediates

17.0K
Free-energy diagrams, or reaction coordinate diagrams, are graphs showing the energy changes that occur during a chemical reaction. The reaction coordinate represented on the horizontal axis shows how far the reaction has progressed structurally. Positions along the x-axis close to the reactants have structures resembling the reactants, while positions close to the products resemble the products.  Peaks on the energy diagram represent stable structures with measurable lifetimes, while...
17.0K

You might also read

Related Articles

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

Sort by
Same author

A Force-Kernel Reformulation of the Extended-System Adaptive Biasing Force for Free-Energy Calculations.

Journal of chemical theory and computation·2026
Same author

Single-reference coupled-cluster theory based on the multi-purpose cluster operator.

The Journal of chemical physics·2026
Same author

Fermionic mean-field dynamics for spin systems beyond free fermions.

The Journal of chemical physics·2026
Same author

Convergence is not correctness: context-dependent performance of enhanced-sampling methods across biological complexity.

Nature communications·2026
Same author

Design Rules for Selective Peptide Amphiphile-Gold Nanoparticle Interactions from Atomistic Simulations.

Langmuir : the ACS journal of surfaces and colloids·2026
Same author

Closing the loop on catheter-associated urinary tract infections: A prospective risk assessment and scoring system for the early prediction and prevention of catheter-associated urinary tract infection.

Urology annals·2026

Related Experiment Video

Updated: Aug 26, 2025

Quantum State Engineering of Light with Continuous-wave Optical Parametric Oscillators
09:23

Quantum State Engineering of Light with Continuous-wave Optical Parametric Oscillators

Published on: May 30, 2014

14.6K

Optimized Quantum Phase Estimation for Simulating Electronic States in Various Energy Regimes.

Christopher Kang1,2, Nicholas P Bauman1, Sriram Krishnamoorthy1

  • 1Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, Richland, Washington99354, United States.

Journal of Chemical Theory and Computation
|October 6, 2022
PubMed
Summary

New quantum phase estimation (QPE) simulations, called QPESIM, offer efficient classical simulations for quantum algorithms. QPESIM accurately calculates electronic states, improving core-level excitation energies for water molecules.

More Related Videos

Silicon Metal-oxide-semiconductor Quantum Dots for Single-electron Pumping
14:58

Silicon Metal-oxide-semiconductor Quantum Dots for Single-electron Pumping

Published on: June 3, 2015

14.9K
High Resolution Phonon-assisted Quasi-resonance Fluorescence Spectroscopy
10:40

High Resolution Phonon-assisted Quasi-resonance Fluorescence Spectroscopy

Published on: June 28, 2016

7.6K

Related Experiment Videos

Last Updated: Aug 26, 2025

Quantum State Engineering of Light with Continuous-wave Optical Parametric Oscillators
09:23

Quantum State Engineering of Light with Continuous-wave Optical Parametric Oscillators

Published on: May 30, 2014

14.6K
Silicon Metal-oxide-semiconductor Quantum Dots for Single-electron Pumping
14:58

Silicon Metal-oxide-semiconductor Quantum Dots for Single-electron Pumping

Published on: June 3, 2015

14.9K
High Resolution Phonon-assisted Quasi-resonance Fluorescence Spectroscopy
10:40

High Resolution Phonon-assisted Quasi-resonance Fluorescence Spectroscopy

Published on: June 28, 2016

7.6K

Area of Science:

  • Quantum computing
  • Computational chemistry
  • Quantum algorithms

Background:

  • Quantum algorithms promise superior scaling for simulations but face implementation challenges on current hardware.
  • Classical simulations of quantum algorithms are resource-intensive, particularly the quantum phase estimation (QPE) algorithm.
  • Simulating QPE is memory-intensive and intractable for moderately sized systems.

Purpose of the Study:

  • Introduce QPESIM, a novel simulation of the QPE algorithm optimized for modest computational resources.
  • Evaluate the performance and applicability of QPESIM for simulating electronic states.
  • Assess the impact of active-space size on energy calculations for various electronic states.

Main Methods:

  • Developed QPESIM, a classical simulation tool for the quantum phase estimation algorithm.
  • Applied QPESIM to simulate ground and core-level electronic states of H2O.
  • Investigated the effect of varying active-space sizes on simulation accuracy.

Main Results:

  • QPESIM demonstrates versatility in simulating diverse electronic states, including ground and core-level states of H2O.
  • The active-space size significantly influences the accuracy of calculated energies.
  • Simulations using 15 active orbitals for core-level states substantially reduced errors in excitation energies compared to smaller active spaces.

Conclusions:

  • QPESIM provides a viable approach for simulating quantum algorithms on accessible computational resources.
  • Accurate simulation of electronic states, especially high-energy core-level states, benefits from larger active spaces.
  • This work advances the practical application of quantum algorithms in computational chemistry.