Chapter 4 Enhanced Numerical Schemes in IMF for Transition States
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 techniqu...
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Taylor & Francis
2025
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| Առցանց հասանելիություն: | https://library.oapen.org/handle/20.500.12657/101208 |
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| _version_ | 1869519393331871744 |
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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-158973 |
| 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-1589732025-06-24T05:48:58Z Chapter 4 Enhanced Numerical Schemes in IMF for Transition States 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. 2025-04-30T04:03:44Z 2025-04-30T04:03:44Z 2025-04-29T12:49:13Z 2025 chapter https://library.oapen.org/handle/20.500.12657/101208 9781032996479 9781032997186 https://directory.doabooks.org/handle/20.500.12854/158973 eng open access image/jpeg image/jpeg Attribution-NonCommercial-NoDerivatives 4.0 International Attribution-NonCommercial-NoDerivatives 4.0 International https://library.oapen.org/bitstream/20.500.12657/101208/1/9781003605652_10.1201_9781003605652-4.pdf https://library.oapen.org/bitstream/20.500.12657/101208/1/9781003605652_10.1201_9781003605652-4.pdf Taylor & Francis CRC Press 10.1201/9781003605652-4 10.1201/9781003605652-4 fa69b019-f4ee-4979-8d42-c6b6c476b5f0 Computational Methods for Transition States and Pathways in Rare Events National Natural Science Foundation of China Shenzhen Technology University 219cc0eb-31a9-46a1-a50f-c2d756c7fec1 92342a06-082a-4b07-ac71-5f361d47344a 9781032996479 9781032997186 CRC Press 53 11901211 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 Chapter 4 Enhanced Numerical Schemes in IMF for Transition States |
| title | Chapter 4 Enhanced Numerical Schemes in IMF for Transition States |
| title_full | Chapter 4 Enhanced Numerical Schemes in IMF for Transition States |
| title_fullStr | Chapter 4 Enhanced Numerical Schemes in IMF for Transition States |
| title_full_unstemmed | Chapter 4 Enhanced Numerical Schemes in IMF for Transition States |
| title_short | Chapter 4 Enhanced Numerical Schemes in IMF for Transition States |
| title_sort | chapter 4 enhanced numerical schemes in imf for transition states |
| 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/20.500.12657/101208 |