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

Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

36.6K
sp3d and sp3d 2 Hybridization
36.6K
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

52.6K
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...
52.6K
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

35.9K
Overview of Molecular Orbital Theory
35.9K
Fermi Level Dynamics01:12

Fermi Level Dynamics

401
The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...
401
Molecular Spectroscopy: Absorption and Emission01:14

Molecular Spectroscopy: Absorption and Emission

3.7K
Molecules possess discrete energy levels called quantum states. Unlike atoms, which have simpler energy levels, molecules possess additional rotational and vibrational energy levels.  Each energy level is separated by an energy gap, with the gaps between adjacent electronic, vibrational, and rotational levels varying significantly. The three types of energy levels in a diatomic molecule are shown in Figure 1.
3.7K
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

You might also read

Related Articles

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

Sort by
Same author

Efficient and scalable wave function compression using corner hierarchical matrices.

The Journal of chemical physics·2024
Same author

Molecular dynamics on quantum annealers.

Scientific reports·2022
Same author

Sampling electronic structure quadratic unconstrained binary optimization problems (QUBOs) with Ocean and Mukai solvers.

PloS one·2022
Same author

Identification of Novel Cathepsin B Inhibitors with Implications in Alzheimer's Disease: Computational Refining and Biochemical Evaluation.

Cells·2021
Same author

Modulating α-Synuclein Liquid-Liquid Phase Separation.

Biochemistry·2021
Same author

An integrated computational pipeline for designing high-affinity nanobodies with expanded genetic codes.

Briefings in bioinformatics·2021

Related Experiment Video

Updated: Oct 19, 2025

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

8.6K

Computing molecular excited states on a D-Wave quantum annealer.

Alexander Teplukhin1, Brian K Kendrick1, Susan M Mniszewski2

  • 1Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM, 87545, USA.

Scientific Reports
|September 23, 2021
PubMed
Summary

Quantum annealers can now calculate molecular excited electronic states using time-dependent Hartree-Fock and density-functional theory methods. This quantum computing approach aids research in photovoltaics and nanoscience.

More Related Videos

All-electronic Nanosecond-resolved Scanning Tunneling Microscopy: Facilitating the Investigation of Single Dopant Charge Dynamics
11:33

All-electronic Nanosecond-resolved Scanning Tunneling Microscopy: Facilitating the Investigation of Single Dopant Charge Dynamics

Published on: January 19, 2018

10.0K
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

15.0K

Related Experiment Videos

Last Updated: Oct 19, 2025

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

8.6K
All-electronic Nanosecond-resolved Scanning Tunneling Microscopy: Facilitating the Investigation of Single Dopant Charge Dynamics
11:33

All-electronic Nanosecond-resolved Scanning Tunneling Microscopy: Facilitating the Investigation of Single Dopant Charge Dynamics

Published on: January 19, 2018

10.0K
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

15.0K

Area of Science:

  • Quantum computing
  • Computational chemistry
  • Molecular modeling

Background:

  • Quantum computing offers new possibilities for electronic structure calculations.
  • Quantum annealers, a type of adiabatic quantum computer, have potential yet to be fully explored.
  • Simulating excited electronic states is crucial for fields like photovoltaics and nanoscience.

Purpose of the Study:

  • To demonstrate the use of a D-Wave quantum annealer for calculating excited electronic states of molecular systems.
  • To apply quantum annealing to solve eigenvalue equations derived from TDHF and TDDFT within the TDA.
  • To assess the capability of quantum annealers for molecular excited state simulations.

Main Methods:

  • Utilized a D-Wave quantum annealer to solve Tamm-Dancoff approximation (TDA) eigenvalue equations.
  • Employed time-dependent Hartree-Fock (TDHF) and time-dependent density-functional theory (TDDFT) methods.
  • Used the previously developed Quantum Annealer Eigensolver (QAE) for calculations.

Main Results:

  • Successfully reproduced basis set convergence for the [Formula: see text] molecule.
  • Calculated transition dipole moments and oscillator strengths for molecular systems.
  • Computed excited state potential energy profiles for [Formula: see text] as a function of geometry.

Conclusions:

  • Quantum annealers are viable tools for calculating molecular excited electronic states.
  • The accuracy of quantum annealing results depends on the underlying meta-heuristic software (qbsolv).
  • This quantum approach advances computational chemistry for materials science applications.