Computational Methods for Transition States and Pathways in Rare Events

1. Auflage 2025
ISBN: 978-1-032-99647-9
Verlag: CRC Press

Buch, Englisch, 148 Seiten, Format (B × H): 183 mm x 260 mm, Gewicht: 491 g

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.

Zielgruppe

Postgraduate and Professional Reference

Autoren/Hrsg.

Gu, Shuting

Fachgebiete

• Mathematik | Informatik Mathematik Numerik und Wissenschaftliches Rechnen Angewandte Mathematik, Mathematische Modelle
• Mathematik | Informatik Mathematik Stochastik Stochastische Prozesse
• Naturwissenschaften Chemie Chemie Allgemein Chemometrik, Chemoinformatik

Inhaltsverzeichnis

1 Introduction 2 Fundamentals of Rare Event Study 3 Variants of Gentlest Ascent Dynamics for Transition States  4 Enhanced Numerical Schemes in IMF for Transition States  5 Computational Methods and Dynamics for Transition Path

Über Autor(innen)

Shuting Gu is a mathematician specializing in efficient computational algorithms for partial differential equations and rare event studies. Her research focuses on calculating transition states and identifying pathways, with a strong emphasis on advancing computational methods in these areas.