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The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

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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.
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The Energies of Atomic Orbitals03:21

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In an atom, the negatively charged electrons are attracted to the positively charged nucleus. In a multielectron atom, electron-electron repulsions are also observed. The attractive and repulsive forces are dependent on the distance between the particles, as well as the sign and magnitude of the charges on the individual particles. When the charges on the particles are opposite, they attract each other. If both particles have the same charge, they repel each other.
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Energy Associated With a Charge Distribution01:21

Energy Associated With a Charge Distribution

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The work done to bring a charge through a distance r is given by the potential difference between the initial and the final position. To assemble a collection of point charges, the total work done can be expressed in terms of the product of each pair of charges divided by their separation distance, defined with respect to a suitable origin. Solving this expression gives the energy stored in a point charge distribution.
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Energy Bands in Solids01:01

Energy Bands in Solids

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Isolated atoms have discrete energy levels that are well described by the Bohr model. And, it quantifies the energy of an electron in a hydrogen atom as En. Higher quantum numbers 'n' yield less negative, closer electron energy levels.
 Band Formation:
When atoms are brought close together, as in a solid, these discrete energy levels begin to split due to the overlap of electron orbitals from adjacent atoms. This split occurs because of the Pauli exclusion principle, which states...
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The Bohr Model02:18

The Bohr Model

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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...
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Free Energy Changes for Nonstandard States03:25

Free Energy Changes for Nonstandard States

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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...
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Reducing the Sampling Complexity of Energy Estimation in Quantum Many-Body Systems Using Empirical Variance Information.

Journal of chemical theory and computation·2025
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Updated: Jun 2, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Guaranteed efficient energy estimation of quantum many-body Hamiltonians using ShadowGrouping.

Alexander Gresch1,2, Martin Kliesch3

  • 1Faculty of Mathematics and Natural Sciences, Heinrich Heine University Düsseldorf, Düsseldorf, Germany. alexander.gresch@hhu.de.

Nature Communications
|January 15, 2025
PubMed
Summary

We developed ShadowGrouping, an efficient strategy for estimating quantum many-body system energies using single-qubit measurements. This method enhances accuracy and addresses measurement bottlenecks in quantum algorithms.

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Area of Science:

  • Quantum Computing
  • Computational Physics
  • Quantum Chemistry

Background:

  • Accurate energy estimation of quantum many-body systems is vital for quantum advantage.
  • Measurement effort is a significant bottleneck in variational quantum algorithms.
  • Developing efficient strategies is crucial for practical quantum applications.

Purpose of the Study:

  • To find an optimal single-qubit measurement strategy for accurate energy estimation within a given budget.
  • To develop a practical and efficient method to overcome the measurement bottleneck.
  • To improve the accuracy of energy estimation for quantum many-body systems.

Main Methods:

  • Established tail bounds for empirical energy estimators.
  • Developed ShadowGrouping, combining shadow estimation with Pauli string grouping.
  • Circumvented the NP-hard problem of optimal measurement setting selection.

Main Results:

  • ShadowGrouping demonstrates improved provable and practical accuracy over state-of-the-art methods.
  • Numerical experiments show enhanced estimation of electronic ground-state energies for small molecules.
  • The method effectively identifies measurement settings that maximize energy estimate improvement.

Conclusions:

  • ShadowGrouping offers a promising solution to the measurement bottleneck in quantum many-body Hamiltonian simulations.
  • This work provides a practical approach for achieving higher accuracy in quantum energy estimation.
  • The developed strategy can accelerate the path towards quantum advantage in relevant problems.