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.
The Journal of Chemical Physics , volume =
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Polarizable atomic multipoles predicted locally plus linear response for non-local effects improve electrostatic accuracy in MLIPs and recover Born effective charges, polarizabilities, and experimental infrared spectra.
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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.
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Polarizable atomic multipoles for learning long-range electrostatics
Polarizable atomic multipoles predicted locally plus linear response for non-local effects improve electrostatic accuracy in MLIPs and recover Born effective charges, polarizabilities, and experimental infrared spectra.