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Cover: 9783642087769 | Numerical Simulation in Molecular Dynamics | Michael Griebel (u. a.)
Rückseite: 9783642087769 | Numerical Simulation in Molecular Dynamics | Michael Griebel (u. a.)
Cover: 9783642087769 | Numerical Simulation in Molecular Dynamics | Michael Griebel (u. a.)
Rückseite: 9783642087769 | Numerical Simulation in Molecular Dynamics | Michael Griebel (u. a.)
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Numerical Simulation in Molecular Dynamics
Numerics, Algorithms, Parallelization, Applications
Taschenbuch von Michael Griebel (u. a.)
Sprache: Englisch

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Beschreibung
Particle models play an important role in many applications in physics, chemistry and biology. These can be studied on the computer with the help of molecular dynamics simulations. This book presents in detail the necessary numerical methods, the theoretical background and foundations and the techniques involved, including linked-cell method, SPME-method, tree codes, amd multipol technique. It illustrates such aspects as modeling, discretization, algorithms and their parallel implementation with MPI on computer systems with distributed memory. The text goes on to offer detailed explanations of the different steps of numerical simulation, providing illustrative code examples. With the description of the algorithms and the presentation of the results of various simulations from fields such as material science, nanotechnology, biochemistry and astrophysics, the reader of this book will learn step by step how to write programs capable of running successful experiments for molecular dynamics.
Particle models play an important role in many applications in physics, chemistry and biology. These can be studied on the computer with the help of molecular dynamics simulations. This book presents in detail the necessary numerical methods, the theoretical background and foundations and the techniques involved, including linked-cell method, SPME-method, tree codes, amd multipol technique. It illustrates such aspects as modeling, discretization, algorithms and their parallel implementation with MPI on computer systems with distributed memory. The text goes on to offer detailed explanations of the different steps of numerical simulation, providing illustrative code examples. With the description of the algorithms and the presentation of the results of various simulations from fields such as material science, nanotechnology, biochemistry and astrophysics, the reader of this book will learn step by step how to write programs capable of running successful experiments for molecular dynamics.
Über den Autor
Michael Griebel received his education at the Technical University of Munich, Germany. He is a professor at the Institute for Numerical Simulation at the University of Bonn, Germany, where he holds the Chair of Scientific Computing and Numerical Simulation. Additionally, he is the director of Fraunhofer SCAI (Institute for Algorithms and Scientific Computing), Sankt Augustin, Germany. His research interests include numerical simulation, scientific computing, machine learning, and high-dimensional approximation. Since 2002, he has served as the Editor-in-Chief of the Springer journal Numerische Mathematik.

Peter Oswald received his education at Odessa State University and Moscow State University. He has held research, teaching, and professorship positions at various institutions, including TU Dresden, FSU Jena, Kuwait University, Texas A&M University, Bell Laboratories, Jacobs University Bremen, and the University of Bonn. His research interests include approximation theory, function spaces, and numerical analysis.
Zusammenfassung
Particle models play an important role in many applications in physics, chemistry and biology. These can be studied on the computer with the help of molecular dynamics simulations. This book presents in detail the necessary numerical methods, the theoretical background and foundations and the techniques involved, including linked-cell method, SPME-method, tree codes, amd multipol technique. It illustrates such aspects as modeling, discretization, algorithms and their parallel implementation with MPI on computer systems with distributed memory. The text goes on to offer detailed explanations of the different steps of numerical simulation, providing illustrative code examples. With the description of the algorithms and the presentation of the results of various simulations from fields such as material science, nanotechnology, biochemistry and astrophysics, the reader of this book will learn step by step how to write programs capable of running successful experiments for molecular dynamics.
Inhaltsverzeichnis
Computer Simulation ¿ a Key Technology.- From the Schrödinger Equation to Molecular Dynamics.- The Linked Cell Method for Short-Range Potentials.- Parallelization.- Extensions to More Complex Potentials and Molecules.- Time Integration Methods.- Mesh-Based Methods for Long-Range Potentials.- Tree Algorithms for Long-Range Potentials.- Applications from Biochemistry and Biophysics.- Prospects.
Details
Erscheinungsjahr: 2010
Fachbereich: Physikalische Chemie
Genre: Chemie, Mathematik, Medizin, Naturwissenschaften, Technik
Rubrik: Naturwissenschaften & Technik
Medium: Taschenbuch
Reihe: Texts in Computational Science and Engineering
Inhalt: xii
476 S.
137 s/w Illustr.
43 farbige Illustr.
476 p. 180 illus.
43 illus. in color.
ISBN-13: 9783642087769
ISBN-10: 3642087760
Sprache: Englisch
Einband: Kartoniert / Broschiert
Autor: Griebel, Michael
Knapek, Stephan
Zumbusch, Gerhard
Hersteller: Springer
Springer Vieweg
Springer-Verlag GmbH
Texts in Computational Science and Engineering
Verantwortliche Person für die EU: Springer Verlag GmbH, Tiergartenstr. 17, D-69121 Heidelberg, juergen.hartmann@springer.com
Maße: 235 x 155 x 27 mm
Von/Mit: Michael Griebel (u. a.)
Erscheinungsdatum: 30.11.2010
Gewicht: 0,733 kg
Artikel-ID: 107175429
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