A new polarizable QM/MM method for periodic systems uses SCME for water with multipoles up to hexadecapole and anisotropic polarizabilities, achieving full QM accuracy via careful near/far-field expansions and damping.
Transferable Machine Learning Interatomic Potential for Bond Dissociation Energy Prediction of Drug-like Molecules
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Polarizable Embedding QM/MM for Periodic Systems
A new polarizable QM/MM method for periodic systems uses SCME for water with multipoles up to hexadecapole and anisotropic polarizabilities, achieving full QM accuracy via careful near/far-field expansions and damping.