02797namaa2200529uu 4500 oapen101206 oapen 20251217011844.0 a||||fo|||||||||0| cr|mn|---annan 250506s2025a||||fo|||||||||0|eng d 9781003605652 9781032996479 9781032997186 10.1201/9781003605652 doi oapen oapen eng dc P thema PB thema PBW thema PBWL thema PN thema Gu, Shuting aut Computational Methods for Transition States and Pathways in Rare Events Taylor & Francis CRC Press [Imprint] 2025 1 online resource text txt rdacontent computer c rdamedia online resource cr rdacarrier Free-to-read Unrestricted online access star Based on the calculation of transition states and the identification of transition paths, this book aims to provide a comprehensive guide to understanding and simulating rare events. The author introduces both fundamental concepts of transition states and pathways and advanced computational techniques, focusing on Gentlest Ascent Dynamics (GAD) and its variants. In particular, she explores enhanced numerical methods such as the convex splitting method and the Scalar Auxiliary Variable (SAV) approach within the Iterative Minimization Formulation (IMF). In addition, the book applies these methods to real-world problems, highlighting the string method and the geometric Minimum Action Method (gMAM) for computing transition paths. The book is written for researchers and practitioners in fields such as applied mathematics, physics, chemistry, and computational science who are interested in the underlying mechanisms of rare events and their transition processes. Chapters 3 and 4 of this book are each freely available as a downloadable Open Access PDF at http://www.taylorfrancis.com under a Creative Commons Attribution-Non Commercial-No Derivatives (CC-BY-NC-ND) 4.0 license. Open licence https://oapen.org/article/rights eng Applied mathematics thema Chemistry thema Mathematics and Science thema Mathematics thema Stochastics thema Computational Physics Computational Science Rare Events Simulation Stochastic Modeling Gu, Shuting edt OAPEN Library. https://library.oapen.org/handle/20.500.12657/101206 Free-to-read: OAPEN Library/DOAB: description of the publication 0 36753 36753