The idea of performing Monte Carlo in trajectory space (based on any type of dynamics) has lead to the development of Transition Path Sampling (TPS) and has evolved into a whole class of methods for the study rare events such as protein folding, nucleation, and chemical reactions [1]. Notable efficiency improvements in the exact methods for rate calculation has been made by means of algorithms like the Transition Interface Sampling (TIS) [2] and the Replica Exchange TIS (RETIS) [3]. In this talk, I will discuss these algorithms together with some very recent method developments such as improved Monte Carlo moves in trajectory space [4], how path ensembles can be analyzed to unravel reaction mechanisms [5], and how RETIS can be used to provide a dynamical version of QM/MM [6]. The methodology is illustrated for auto-ionization of water and the silicate dimerization reaction in aqueous solution [7] using Ab Initio Molecular Dynamics [8]. [1] P.G. Bolhuis and C. Dellago, Practical and conceptual path sampling issues, Eur. Phys. J., 224, 2409-2427 (2015) [2] T.S. van Erp, D. Moroni, and P.G. Bolhuis, A novel path sampling method for the calculation of rate constants, J. Chem. Phys., 118, 7762-7774, (2003) [3] T.S. van Erp, Reaction rate calculation by parallel path swapping, Phys. Rev. Lett., 98, 268301, (2007) [4] E. Riccardi and T.S. van Erp, in progress [5] T.S. van Erp, E. Riccardi, and A. Lervik, in progress [6] A. Lervik and T.S. van Erp, Gluing potential energy surfaces with rare event simulations, J. Chem. Theory Comput., 11, 2440-2450, (2015) [7] M. Moqadam et al, in progress [8] CP2K: High Performance Computing, http://www.nanosim.mat.ethz.ch/research/CP2K.

Replica exchange transition interface sampling: The latest method developments and applications using ab initio molecular dynamics

251st National Meeting (2016)

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