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Related Experiment Video

Updated: Sep 9, 2025

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
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In-Medium Similarity Renormalization Group Approach for Closed-Shell Atoms.

Tsogbayar Tsednee1,2, Aliakbar Sepehri2, Mark R Hoffmann2

  • 1Institute of Physics and Technology, Mongolian Academy of Sciences, Ulaanbaatar, Mongolia.

Journal of Computational Chemistry
|August 28, 2025
PubMed
Summary
This summary is machine-generated.

The in-medium similarity renormalization group (IMSRG) method accurately calculates atomic ground state energies for Helium and Neon. The Magnus expansion with the White generator offers the most efficient convergence for IMSRG calculations.

Keywords:
heliumneonsimilarity renormalization group

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Area of Science:

  • Nuclear Physics
  • Quantum Chemistry

Background:

  • The in-medium similarity renormalization group (IMSRG) is a powerful ab initio method for nuclear structure calculations.
  • Continuous unitary transformations are key to the IMSRG approach, enabling systematic approximations.

Purpose of the Study:

  • To apply the IMSRG approach to closed-shell atoms (Helium and Neon).
  • To investigate the convergence properties of different IMSRG formulations.

Main Methods:

  • Solving the IMSRG flow equation for the Hamiltonian.
  • Utilizing imaginary-time or White generators.
  • Employing fourth-order Runge-Kutta and Magnus expansion methods.
  • Analyzing the flow behavior with respect to step size.

Main Results:

  • IMSRG calculations for Helium and Neon ground state energies closely match full configuration interaction results.
  • The IMSRG approach using the Magnus expansion and White generator demonstrated the fastest convergence.
  • The study carefully examined the flow behavior as a function of step size.

Conclusions:

  • The IMSRG method is a reliable tool for calculating ground state energies of atoms.
  • The Magnus expansion combined with the White generator provides an efficient pathway for IMSRG calculations.
  • Further investigation into step-size dependence is crucial for optimizing IMSRG applications.