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The Quantum-Mechanical Model of an Atom02:45

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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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Crystal Field Theory
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Advances in Quantum Defect Embedding Theory.

Siyuan Chen1, Victor Wen-Zhe Yu2, Yu Jin1

  • 1Pritzker School of Molecular Engineering, University of Chicago, Chicago, Illinois 60637, United States.

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|August 13, 2025
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Summary
This summary is machine-generated.

Quantum defect embedding theory (QDET) advances improve descriptions of localized electrons in materials. New methods enhance accuracy for predicting properties of spin defects in semiconductors and molecular qubits.

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Area of Science:

  • Condensed matter physics
  • Quantum chemistry
  • Materials science

Background:

  • Quantum defect embedding theory (QDET) is a many-body method for localized electrons in condensed systems.
  • Existing QDET limitations hinder accurate predictions for point defects like spin defects.

Purpose of the Study:

  • To advance the Quantum defect embedding theory (QDET) formalism.
  • To improve the accuracy and applicability of QDET for electronic property predictions.

Main Methods:

  • Derived a frequency-dependent double-counting correction for screened Coulomb interactions.
  • Incorporated unoccupied orbitals into the active space.
  • Developed a method for active space-environment hybridization.
  • Compared various impurity solvers.

Main Results:

  • Demonstrated improved QDET predictions for defects in diamond.
  • Applied enhanced QDET to molecular qubits.
  • Provided detailed comparisons with experimental data.

Conclusions:

  • The proposed QDET advancements enhance reliability for describing correlated electrons in materials.
  • The refined theory offers better insights into defect properties and applications in quantum technologies.