Accelerated "on-the-fly" coupled-cluster path-integral molecular dynamics: Impact of nuclear quantum effects on an asymmetric proton
The study developed an accelerated path-integral molecular dynamics method to treat electron correlation and nuclear quantum effects simultaneously in simulations of asymmetric hydrogen bonds. Results show that nuclear quantum effects significantly reduce the asymmetry of the shared proton, shifting its mean transfer coordinate and decreasing its probability of being closer to formaldehyde.