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October 1, 2025

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

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Authors

YAYuhang AiZLZe-Wei LiZGZhipeng Guan

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Overview

This study demonstrates the effectiveness of density matrix embedding theory in improving quantum chemistry calculations for lanthanide systems, indicating enhanced accuracy for complex models.

Key Points

  • The DMET approach significantly improves the theoretical description of lanthanide systems, and this study introduces new algorithms for better efficiency.
  • The regularized direct inversion of iterative subspace algorithm ensures accurate wave functions in lanthanide quantum chemistry calculations.
  • By integrating dynamic correlation through multireference perturbation theory, improved modeling of lanthanide single-ion magnets is achieved.
  • The application of the DMET method shows marked enhancement in accuracy compared to traditional all-electron methods.

Cite This Study

Ai et al. (2025) studied this question.

synapsesocial.com/papers/68dd89defe798ba2fc497e21https://doi.org/10.1021/acs.jctc.5c01336
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