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.
The interplay of structure and dynamics in the raman spectrum of liquid water over the 19 full frequency and temperature range
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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.