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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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A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry.

Sebastian Wouters1, Carlos A Jiménez-Hoyos1, Qiming Sun1

  • 1Department of Chemistry, Frick Chemistry Laboratory, Princeton University , Princeton, New Jersey 08544, United States.

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This summary is machine-generated.

Density matrix embedding theory (DMET) offers a computational framework for analyzing molecular fragments within complex environments. This study details DMET

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Area of Science:

  • Quantum chemistry
  • Computational physics
  • Materials science

Background:

  • Density matrix embedding theory (DMET) is a theoretical framework for studying finite molecular fragments interacting with their environment.
  • Treating electron correlation and entanglement between fragments and the environment is computationally challenging.

Purpose of the Study:

  • To provide a practical and explicit description of the numerical and theoretical formulation of DMET.
  • To detail the process of performing self-consistent DMET optimizations.
  • To explore various embedding strategies and their impact on accuracy.

Main Methods:

  • Detailed theoretical formulation of DMET.
  • Description of self-consistent optimization procedures.
  • Application to hydrogen rings, beryllium rings, and SN2 reactions.

Main Results:

  • Demonstration of DMET's applicability to various chemical systems.
  • Exploration of embedding strategies with and without self-consistency.
  • Insights into the behavior of electron correlation in embedded fragments.

Conclusions:

  • DMET provides a robust framework for accurate electronic structure calculations of embedded fragments.
  • Self-consistent DMET optimizations enhance the reliability of results.
  • The study offers practical guidance and code for implementing DMET.