High order path integrals made easy

摘要: The precise description of quantum nuclear fluctuations in atomistic modelling is possible by employing path integral techniques, which involve a considerable computational overhead due to the need simulating multiple replicas system. Many approaches have been suggested reduce required number replicas. Among these, high-order factorizations Boltzmann operator are particularly attractive for high-precision and low-temperature scenarios. Unfortunately, date, several technical challenges prevented widespread use these study effects condensed-phase systems. Here we introduce an inexpensive molecular dynamics scheme that overcomes limitations, thus making it exploit improved convergence integrals without having sacrifice stability, convenience, flexibility conventional second-order techniques. capabilities method demonstrated simulations liquid water ice, as described neural-network potential fitted dispersion-corrected hybrid density functional theory calculations.