Computational Methods for Transition States and Pathways in Rare Events
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 techniq...
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| Format: | Online |
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| Jezik: | engleski |
| Izdano: |
Taylor & Francis
2025
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| Teme: | |
| Online pristup: | https://library.oapen.org/handle/20.500.12657/101206 |
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| _version_ | 1869526298264600576 |
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| collection | Directory of Open Access Books |
| description | 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. |
| format | Online |
| id | doab-20.500.12854ir-158975 |
| institution | Directory of Open Access Books |
| language | eng |
| publishDate | 2025 |
| publishDateRange | 2025 |
| publishDateSort | 2025 |
| publisher | Taylor & Francis |
| publisherStr | Taylor & Francis |
| record_format | ojs |
| spelling | doab-20.500.12854ir-1589752025-06-24T06:03:21Z Computational Methods for Transition States and Pathways in Rare Events Gu, Shuting Rare Events Simulation,Computational Science,Stochastic Modeling,Computational Physics thema EDItEUR::P Mathematics and Science::PB Mathematics::PBW Applied mathematics thema EDItEUR::P Mathematics and Science::PB Mathematics::PBW Applied mathematics::PBWL Stochastics thema EDItEUR::P Mathematics and Science::PN Chemistry 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. 2025-04-30T04:04:29Z 2025-04-30T04:04:29Z 2025-04-29T12:37:19Z 2025 book https://library.oapen.org/handle/20.500.12657/101206 9781003605652 9781032996479 9781032997186 https://directory.doabooks.org/handle/20.500.12854/158975 eng open access Taylor & Francis CRC Press 10.1201/9781003605652 10.1201/9781003605652 fa69b019-f4ee-4979-8d42-c6b6c476b5f0 Chapter 3 Variants of Gentlest Ascent Dynamics for Transition States Chapter 4 Enhanced Numerical Schemes in IMF for Transition States 9781003605652 9781032996479 9781032997186 CRC Press open access |
| spellingShingle | Rare Events Simulation,Computational Science,Stochastic Modeling,Computational Physics thema EDItEUR::P Mathematics and Science::PB Mathematics::PBW Applied mathematics thema EDItEUR::P Mathematics and Science::PB Mathematics::PBW Applied mathematics::PBWL Stochastics thema EDItEUR::P Mathematics and Science::PN Chemistry Computational Methods for Transition States and Pathways in Rare Events |
| title | Computational Methods for Transition States and Pathways in Rare Events |
| title_full | Computational Methods for Transition States and Pathways in Rare Events |
| title_fullStr | Computational Methods for Transition States and Pathways in Rare Events |
| title_full_unstemmed | Computational Methods for Transition States and Pathways in Rare Events |
| title_short | Computational Methods for Transition States and Pathways in Rare Events |
| title_sort | computational methods for transition states and pathways in rare events |
| topic | Rare Events Simulation,Computational Science,Stochastic Modeling,Computational Physics thema EDItEUR::P Mathematics and Science::PB Mathematics::PBW Applied mathematics thema EDItEUR::P Mathematics and Science::PB Mathematics::PBW Applied mathematics::PBWL Stochastics thema EDItEUR::P Mathematics and Science::PN Chemistry |
| topic_facet | Rare Events Simulation,Computational Science,Stochastic Modeling,Computational Physics thema EDItEUR::P Mathematics and Science::PB Mathematics::PBW Applied mathematics thema EDItEUR::P Mathematics and Science::PB Mathematics::PBW Applied mathematics::PBWL Stochastics thema EDItEUR::P Mathematics and Science::PN Chemistry |
| url | https://library.oapen.org/handle/20.500.12657/101206 |