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Synopsis
Ab 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.
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À propos des auteurs
Dominik Marx is Chair of Theoretical Chemistry at Ruhr-Universität, Bochum, Germany. His main areas of research are in studying the dynamics and reactions of complex molecular many-body systems and the development of novel ab initio simulation techniques.
Jürg Hutter is a Professor at the Physical Chemistry Institute at the University of Zürich in Switzerland, where he researches problems in theoretical chemistry, in particular, methods for large-scale density functional calculations.
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Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods
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Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods
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Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods
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Ab Initio Molecular Dynamics
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Etat : New. Dieser Artikel ist ein Print on Demand Artikel und wird nach Ihrer Bestellung fuer Sie gedruckt. Providing the first coherent presentation of this rapidly growing field, this book covers a range of methods and their applications. Ideal for graduate students and researchers, it contains pseudo-code and program layout for typical plane wave electronic st. N° de réf. du vendeur 151161526
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Ab Initio Molecular Dynamics (Hardcover)
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Hardcover. Etat : new. Hardcover. Ab 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 CarParrinello 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. Providing the first coherent presentation of this rapidly growing field, this book covers a range of methods and their applications. Ideal for graduate students and researchers, it contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing readers to improve and add new features in their code. Shipping may be from our UK warehouse or from our Australian or US warehouses, depending on stock availability. N° de réf. du vendeur 9780521898638
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Ab Initio Molecular Dynamics (Hardcover)
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ISBN 13 : 9780521898638
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Hardcover. Etat : new. Hardcover. Ab 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 CarParrinello 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. Providing the first coherent presentation of this rapidly growing field, this book covers a range of methods and their applications. Ideal for graduate students and researchers, it contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing readers to improve and add new features in their code. Shipping may be from our Sydney, NSW warehouse or from our UK or US warehouse, depending on stock availability. N° de réf. du vendeur 9780521898638
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Ab Initio Molecular Dynamics
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Hardback. Etat : New. Ab 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. N° de réf. du vendeur LU-9780521898638
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Ab Initio Molecular Dynamics : Basic Theory and Advanced Methods
Edité par
Cambridge University Press, 2009
ISBN 10 : 0521898633
ISBN 13 : 9780521898638
Neuf
Couverture rigide
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Buch. Etat : Neu. Druck auf Anfrage Neuware - Printed after ordering - Ab 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. N° de réf. du vendeur 9780521898638
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