An adaptive damping and DIIS protocol stabilizes QmDFT embedding with hybrid functionals on 10 PAHs, yielding LDA agreement with FCI for ground states and B3LYP agreement with experimental gaps while bypassing explicit excited-state computations.
Homo–lumo gaps of homogeneous polycyclic aromatic hydrocarbon clusters,
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QmDFT for Polycyclic Aromatics: Balancing Embedding Ground-State Fidelity and Experimental Gap Estimation
An adaptive damping and DIIS protocol stabilizes QmDFT embedding with hybrid functionals on 10 PAHs, yielding LDA agreement with FCI for ground states and B3LYP agreement with experimental gaps while bypassing explicit excited-state computations.