Accelerated coupled-cluster PIMD with qRPC shows nuclear quantum effects shift mean proton-transfer coordinate from 0.206 to 0.135 Å and reduce formaldehyde bias from 81.7% to 61.1% in a water-formaldehyde complex.
Kühne, Matthias Krack, and Michele Parrinello
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2026 1verdicts
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Accelerated "on-the-fly" coupled-cluster path-integral molecular dynamics: Impact of nuclear quantum effects on an asymmetric proton
Accelerated coupled-cluster PIMD with qRPC shows nuclear quantum effects shift mean proton-transfer coordinate from 0.206 to 0.135 Å and reduce formaldehyde bias from 81.7% to 61.1% in a water-formaldehyde complex.