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Institute of Physics, Lodz University of Technology, ul. Wolczanska 217/221, 93-005 Lodz, Poland
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Projection-based DMRG-in-DFT, a popular quantum embedding method, is fundamentally flawed and cannot achieve exactness, even with perfect exchange-correlation functionals.
Forget guessing games: this work provides a theoretically grounded, optimal tuning scheme for MC-srDFT that substantially improves the accuracy of polarizability calculations.
