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Where Does the Anion-Redox Hole Go? Reliability of Open-Shell Projection-Based Embedding for Li-Rich Cathodes, from DFT Environments to Quantum Solvers
Anion redox in Li-rich layered oxides places holes on oxygen next to an antiferromagnetic Mn(IV) d3 lattice, a strongly correlated open-shell problem for which projection-based wavefunction-in-DFT embedding offers a route to correlated and quantum solvers, but whose errors are known mainly for close
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