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Density Matrix Embedding Theory-Based Multiconfigurational Quantum Chemistry Approach to Lanthanide Single-Ion

Yuhang Ai1, Ze-Wei Li1, Zhe-Bin Guan1

  • 1Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.

Journal of Chemical Theory and Computation
|September 29, 2025
PubMed
Summary

This study enhances theoretical methods for lanthanide systems by integrating density matrix embedding theory (DMET) with multiconfigurational quantum chemistry (CASSCF-SO). This approach improves computational efficiency and accuracy for studying lanthanide single-ion magnets (SIMs).

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Accurate ab initio theoretical descriptions of lanthanide systems are challenging due to strong electronic correlation and relativistic effects in 4f electrons.
  • The CASSCF-SO method is preferred for ab initio lanthanide studies but is computationally expensive.
  • Previous work successfully integrated Density Matrix Embedding Theory (DMET) with CASSCF-SO for 3d single-ion magnets (SIMs).

Purpose of the Study:

  • To extend the DMET + CASSCF-SO approach to lanthanide SIM systems.
  • To incorporate dynamical correlation via multireference perturbation theory within the embedded cluster space.
  • To develop and validate efficient algorithms for calculating accurate electronic structures of lanthanide systems.

Main Methods:

  • Integration of Density Matrix Embedding Theory (DMET) with the CASSCF-SO method.
  • Inclusion of dynamical correlation using multireference perturbation theory.
  • Formulation and application of the regularized direct inversion of iterative subspace (R-DIIS) and subspace R-DIIS (sR-DIIS) algorithms for accurate wave function calculations.

Main Results:

  • The enhanced DMET + CASSCF-SO approach demonstrates exceptional accuracy for lanthanide SIMs, comparable to all-electron methods.
  • The newly developed sR-DIIS algorithm shows improved efficiency and robustness for lanthanide systems.
  • The study validates the performance of the DMET-based methodology for complex lanthanide systems.

Conclusions:

  • The developed DMET-based multiconfigurational quantum chemistry methodology significantly improves the accuracy and efficiency of theoretical studies on lanthanide systems.
  • This enhanced approach is expected to facilitate large-scale theoretical investigations of complex lanthanide-based materials, such as single-ion magnets.
  • The computational advancements pave the way for deeper understanding and design of novel lanthanide materials.