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

53.4K
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.
53.4K
The Uncertainty Principle04:08

The Uncertainty Principle

28.9K
Werner Heisenberg considered the limits of how accurately one can measure properties of an electron or other microscopic particles. He determined that there is a fundamental limit to how accurately one can measure both a particle’s position and its momentum simultaneously. The more accurate the measurement of the momentum of a particle is known, the less accurate the position at that time is known and vice versa. This is what is now called the Heisenberg uncertainty principle. He...
28.9K
The Bohr Model02:18

The Bohr Model

75.2K
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...
75.2K
The Pauli Exclusion Principle03:06

The Pauli Exclusion Principle

55.7K
The arrangement of electrons in the orbitals of an atom is called its electron configuration. We describe an electron configuration with a symbol that contains three pieces of information:
55.7K
Free Energy Changes for Nonstandard States03:25

Free Energy Changes for Nonstandard States

12.0K
The free energy change for a process taking place with reactants and products present under nonstandard conditions (pressures other than 1 bar; concentrations other than 1 M) is related to the standard free energy change according to this equation:
 
where R is the gas constant (8.314 J/K·mol), T is the absolute temperature in kelvin, and Q is the reaction quotient. This equation may be used to predict the spontaneity of a process under any given set of conditions.
Reaction Quotient...
12.0K
The de Broglie Wavelength02:32

The de Broglie Wavelength

30.6K
In the macroscopic world, objects that are large enough to be seen by the naked eye follow the rules of classical physics. A billiard ball moving on a table will behave like a particle; it will continue traveling in a straight line unless it collides with another ball, or it is acted on by some other force, such as friction. The ball has a well-defined position and velocity or well-defined momentum, p = mv, which is defined by mass m and velocity v at any given moment. This is the typical...
30.6K

You might also read

Related Articles

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

Sort by
Same author

Spin-lattice relaxation of copper and vanadyl porphyrins in extended molecular framework materials.

Dalton transactions (Cambridge, England : 2003)·2026
Same author

Direct Energy Gap Calculations in Heisenberg Spin Systems Using Superconducting Quantum Devices.

Journal of computational chemistry·2026
Same author

Magnetic Dynamics and Elongated Coherence of a High-Spin Mn(II) Qubit Doped Into a Metal-Organic Framework.

Chemistry (Weinheim an der Bergstrasse, Germany)·2025
Same author

Room-Temperature Paramagnetic-to-Diamagnetic Switching Behavior in an Open-Shell Ionic Liquid with a Tetracyanoquinodimethane Radical Anion Salt.

Chemistry (Weinheim an der Bergstrasse, Germany)·2025
Same author

Multistage control of near-infrared and magnetic properties <i>via</i> π-dimer modulation in TCNQ radical anion salts.

Chemical communications (Cambridge, England)·2025
Same author

Hamiltonian simulation-based quantum-selected configuration interaction for large-scale electronic structure calculations with a quantum computer.

Physical chemistry chemical physics : PCCP·2025

Related Experiment Video

Updated: Oct 19, 2025

Measurement of Quantum Interference in a Silicon Ring Resonator Photon Source
12:19

Measurement of Quantum Interference in a Silicon Ring Resonator Photon Source

Published on: April 4, 2017

8.6K

Bayesian phase difference estimation: a general quantum algorithm for the direct calculation of energy gaps.

Kenji Sugisaki1,2,3, Chikako Sakai1, Kazuo Toyota1

  • 1Department of Chemistry and Molecular Materials Science, Graduate School of Science, Osaka City University, 3-3-138 Sugimoto, Sumiyoshi-ku, Osaka 558-8585, Japan. sugisaki@osaka-cu.ac.jp.

Physical Chemistry Chemical Physics : PCCP
|September 22, 2021
PubMed
Summary

Quantum computers can calculate energy gaps in molecules using a new Bayesian phase difference estimation (BPDE) algorithm. This method offers similar accuracy to existing quantum phase estimation (QPE) techniques but with simpler implementation for quantum chemistry.

More Related Videos

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

14.7K
Generation and Coherent Control of Pulsed Quantum Frequency Combs
06:42

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Published on: June 8, 2018

9.3K

Related Experiment Videos

Last Updated: Oct 19, 2025

Measurement of Quantum Interference in a Silicon Ring Resonator Photon Source
12:19

Measurement of Quantum Interference in a Silicon Ring Resonator Photon Source

Published on: April 4, 2017

8.6K
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

14.7K
Generation and Coherent Control of Pulsed Quantum Frequency Combs
06:42

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Published on: June 8, 2018

9.3K

Area of Science:

  • Quantum Computing
  • Computational Chemistry
  • Quantum Algorithms

Background:

  • Quantum algorithms like Quantum Phase Estimation (QPE) enable full configuration interaction (full-CI) calculations for quantum chemistry.
  • Current QPE methods require conditional time evolution simulations, posing challenges for implementation on real quantum devices.
  • Calculating energy differences (gaps) is often more relevant in chemistry than total energies, highlighting the need for efficient energy gap computation methods.

Purpose of the Study:

  • To evaluate the Bayesian Phase Difference Estimation (BPDE) algorithm for calculating energy gaps between electronic states on quantum computers.
  • To compare the performance of BPDE against existing quantum phase estimation algorithms, specifically Bayesian Phase Estimation (BPE).
  • To explore the applicability of BPDE for direct computation of various chemical energy gaps, including ionization energies and excitation energies.

Main Methods:

  • The study tested the Bayesian Phase Difference Estimation (BPDE) algorithm, designed to compute the difference between two eigenphases of unitary operators.
  • BPDE involves conditional state preparation on an ancillary qubit and unconditional time evolution of wave functions in a superposition of states.
  • The algorithm was applied to several quantum chemistry problems, including vertical ionization energies, singlet-triplet energy gaps, and vertical excitation energies.

Main Results:

  • The Bayesian Phase Difference Estimation (BPDE) algorithm successfully computed energy gaps between electronic states.
  • BPDE achieved accuracy comparable to the Bayesian Phase Estimation (BPE) algorithm.
  • BPDE demonstrated efficiency by requiring fewer iterations in Bayesian optimizations and avoiding controlled-time evolution simulations.

Conclusions:

  • The Bayesian Phase Difference Estimation (BPDE) algorithm is a viable and efficient method for calculating energy gaps in quantum chemistry.
  • BPDE offers a practical alternative to existing quantum phase estimation algorithms, simplifying implementation on quantum hardware.
  • The unconditional time evolution in BPDE makes it a promising approach for future quantum computing applications in chemistry.