We numericaly demonstrate that, in double well models, the autocorrelation time of open path integral Monte Carlo simulations can be much smaller compared to standard ones using ring polymers. We also provide an intuitive explanation based on the role of instantons as transition states of the path integral pseudodynamics. Therefore we propose that, in all cases when the ground state approximation to the finite temperature partition function holds, open path integral simulations can be used to accelerate the sampling in realistic simulations aimed to explore nuclear quantum effects.
Accelerated "on-the-fly" coupled-cluster path-integral molecular dynamics: Impact of nuclear quantum effects on an asymmetric proton
University of Paderborn（帕德博恩大学）；Center for Advanced Systems Understanding (CASUS)（高级系统理解中心）；Helmholtz Zentrum Dresden-Rossendorf（德累斯顿-罗斯多夫亥姆霍兹中心）；Technische Universität Dresden（德累斯顿工业大学）
GPU-MetaD: Full-Life-Cycle GPU Accelerated Metadynamics with Machine Learning Potentials
National Laboratory of Solid State Microstructures, School of Physics and Collaborative Innovation Center of Advanced Microstructures, Nanjing University（南京大学固体微结构物理国家重点实验室、物理学院和先进微结构协同创新中心）；College of Physical Science and Technology, Bohai University（渤海大学物理科学与技术学院）
Differentiable and accelerated spherical harmonic and Wigner transforms
Mullard Space Science Laboratory, University College London, Dorking, RH5 6NT, UK（穆尔空间科学实验室，伦敦大学学院，多金，RH5 6NT，英国）；Alan Turing Institute, London, NW1 2DB, UK（艾伦·图灵研究所，伦敦，NW1 2DB，英国）
