{"product_id":"ab-initio-molecular-dynamics-basic-theory-and-advanced-methods-paperback-9781107663534","title":"Ab Initio Molecular Dynamics; Basic Theory and Advanced Methods (Paperback \/ softback) 9781107663534","description":"\u003cfont face=\"Georgia\"\u003e\r\n\u003cp\u003e\u003cfont size=\"6\"\u003eAb Initio Molecular Dynamics\u003c\/font\u003e\u003cbr\u003e\r\n\u003cfont size=\"5\"\u003eBasic Theory and Advanced Methods\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cem\u003eThe first coherent presentation of this rapidly growing field, covering methods and applications for graduate students and researchers.\u003c\/em\u003e\u003c\/p\u003e\r\n\r\n\r\n\u003cp\u003e\u003cfont size=\"4\"\u003eDominik Marx (Author), Jürg Hutter (Author)\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003e9781107663534, Cambridge University Press\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003ePaperback \/ softback, published 4 October 2012\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003e577 pages, 35 b\/w illus.\u003cbr\u003e24.4 x 17.3 x 3 cm, 1.02 kg\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\r\n\r\n\u003cp align=\"justify\"\u003e\u003cem\u003e\u003cfont size=\"3\"\u003eReview of the hardback: '… a student or newcomer to the field of molecular dynamics will find the approaches discussed in Ab Initio Molecular Dynamics a good place to start … [The book is] written clearly and informed by the state-of-the-art research experiences of the authors themselves. Reading it is a valuable experience akin to spending time in their research groups.' Physics Today\u003c\/font\u003e\u003c\/em\u003e\u003c\/p\u003e\r\n\r\n\u003cp align=\"justify\"\u003e\u003cstrong\u003e\u003cfont size=\"3\"\u003eAb initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.\u003c\/font\u003e\u003c\/strong\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003ePreface\u003cbr\u003e 1. Setting the stage: why ab initio molecular dynamics?\u003cbr\u003e Part I. Basic Techniques: 2. Getting started: unifying MD and electronic structure\u003cbr\u003e 3. Implementation: using the plane wave basis set\u003cbr\u003e 4. Atoms with plane waves: accurate pseudopotentials\u003cbr\u003e Part II. Advanced Techniques: 5. Beyond standard ab initio molecular dynamics\u003cbr\u003e 6. Beyond norm-conserving pseudopotentials\u003cbr\u003e 7. Computing properties\u003cbr\u003e 8. Parallel computing\u003cbr\u003e Part III. Applications: 9. From materials to biomolecules\u003cbr\u003e 10. Properties from ab initio simulations\u003cbr\u003e 11. Outlook\u003cbr\u003e Bibliography\u003cbr\u003e Index.\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\u003cp\u003e\u003cfont size=\"3\"\u003eSubject Areas: Mathematical physics [\u003ca title=\"See our other books on Mathematical physics\" href=\"https:\/\/freshlyprintedbooks.co.uk\/search?q=%22Mathematical%20physics%20%5BPHU%5D%22\"\u003ePHU\u003c\/a\u003e], Physics [\u003ca title=\"See our other books on Physics\" href=\"https:\/\/freshlyprintedbooks.co.uk\/search?q=%22Physics%20%5BPH%5D%22\"\u003ePH\u003c\/a\u003e], Mathematics \u0026amp; science [\u003ca title=\"See our other books on Mathematics \u0026amp; science\" href=\"https:\/\/freshlyprintedbooks.co.uk\/search?q=%22Mathematics%20\u0026amp;%20science%20%5BP%5D%22\"\u003eP\u003c\/a\u003e]\u003c\/font\u003e\u003c\/p\u003e\r\n\r\n\r\n\u003c\/font\u003e","brand":"Cambridge University Press","offers":[{"title":"Default Title","offer_id":46002778571032,"sku":"9781107663534","price":49.49,"currency_code":"GBP","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0730\/2037\/5320\/products\/9781107663534i_012fbe74-c51b-447d-83d9-3f18e08d8366.jpg?v=1694507260","url":"https:\/\/freshlyprintedbooks.co.uk\/products\/ab-initio-molecular-dynamics-basic-theory-and-advanced-methods-paperback-9781107663534","provider":"Freshly Printed Books","version":"1.0","type":"link"}