ArticlePhysical chemistry chemical physics : PCCP2025
Quantum-embedded equation-of-motion coupled-cluster approach to single-atom magnets on surfaces.
Article in Physical chemistry chemical physics : PCCP, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
We investigate electronic states and magnetic properties of transition-metal atoms on surfaces using projection-based density embedding that combines equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) theory with density functional theory (DFT). As a case study, we explore Co adsorbed on MgO(001), an ideal model for single-atom magnet design, known for its record magnetic anisotropy among transition-metal adatoms. Periodic DFT-based calculations of the magnetic anisotropy energy,
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