Simulating Hamiltonian Dynamics PDF Download
Are you looking for read ebook online? Search for your book and save it on your Kindle device, PC, phones or tablets. Download Simulating Hamiltonian Dynamics PDF full book. Access full book title Simulating Hamiltonian Dynamics by Benedict Leimkuhler. Download full books in PDF and EPUB format.
Author: Benedict Leimkuhler
Publisher: Cambridge University Press
ISBN: 9780521772907
Category : Mathematics
Languages : en
Pages : 464
Get Book Here
Book Description
Geometric integrators are time-stepping methods, designed such that they exactly satisfy conservation laws, symmetries or symplectic properties of a system of differential equations. In this book the authors outline the principles of geometric integration and demonstrate how they can be applied to provide efficient numerical methods for simulating conservative models. Beginning from basic principles and continuing with discussions regarding the advantageous properties of such schemes, the book introduces methods for the N-body problem, systems with holonomic constraints, and rigid bodies. More advanced topics treated include high-order and variable stepsize methods, schemes for treating problems involving multiple time-scales, and applications to molecular dynamics and partial differential equations. The emphasis is on providing a unified theoretical framework as well as a practical guide for users. The inclusion of examples, background material and exercises enhance the usefulness of the book for self-instruction or as a text for a graduate course on the subject.
Author: Benedict Leimkuhler
Publisher: Cambridge University Press
ISBN: 9780521772907
Category : Mathematics
Languages : en
Pages : 464
Get Book Here
Book Description
Geometric integrators are time-stepping methods, designed such that they exactly satisfy conservation laws, symmetries or symplectic properties of a system of differential equations. In this book the authors outline the principles of geometric integration and demonstrate how they can be applied to provide efficient numerical methods for simulating conservative models. Beginning from basic principles and continuing with discussions regarding the advantageous properties of such schemes, the book introduces methods for the N-body problem, systems with holonomic constraints, and rigid bodies. More advanced topics treated include high-order and variable stepsize methods, schemes for treating problems involving multiple time-scales, and applications to molecular dynamics and partial differential equations. The emphasis is on providing a unified theoretical framework as well as a practical guide for users. The inclusion of examples, background material and exercises enhance the usefulness of the book for self-instruction or as a text for a graduate course on the subject.
Author: Herman J. C. Berendsen
Publisher: Cambridge University Press
ISBN: 1139461710
Category : Technology & Engineering
Languages : en
Pages :
Get Book Here
Book Description
The simulation of physical systems requires a simplified, hierarchical approach which models each level from the atomistic to the macroscopic scale. From quantum mechanics to fluid dynamics, this book systematically treats the broad scope of computer modeling and simulations, describing the fundamental theory behind each level of approximation. Berendsen evaluates each stage in relation to its applications giving the reader insight into the possibilities and limitations of the models. Practical guidance for applications and sample programs in Python are provided. With a strong emphasis on molecular models in chemistry and biochemistry, this 2007 book will be suitable for advanced undergraduate and graduate courses on molecular modeling and simulation within physics, biophysics, physical chemistry and materials science. It will also be a useful reference to all those working in the field. Additional resources for this title including solutions for instructors and programs are available online at www.cambridge.org/9780521835275.
Author: Fabien Gatti
Publisher: Springer Science & Business Media
ISBN: 3642452906
Category : Science
Languages : en
Pages : 281
Get Book Here
Book Description
This book focuses on current applications of molecular quantum dynamics. Examples from all main subjects in the field, presented by the internationally renowned experts, illustrate the importance of the domain. Recent success in helping to understand experimental observations in fields like heterogeneous catalysis, photochemistry, reactive scattering, optical spectroscopy, or femto- and attosecond chemistry and spectroscopy underline that nuclear quantum mechanical effects affect many areas of chemical and physical research. In contrast to standard quantum chemistry calculations, where the nuclei are treated classically, molecular quantum dynamics can cover quantum mechanical effects in their motion. Many examples, ranging from fundamental to applied problems, are known today that are impacted by nuclear quantum mechanical effects, including phenomena like tunneling, zero point energy effects, or non-adiabatic transitions. Being important to correctly understand many observations in chemical, organic and biological systems, or for the understanding of molecular spectroscopy, the range of applications covered in this book comprises broad areas of science: from astrophysics and the physics and chemistry of the atmosphere, over elementary processes in chemistry, to biological processes (such as the first steps of photosynthesis or vision). Nevertheless, many researchers refrain from entering this domain. The book "Molecular Quantum Dynamics" offers them an accessible introduction. Although the calculation of large systems still presents a challenge - despite the considerable power of modern computers - new strategies have been developed to extend the studies to systems of increasing size. Such strategies are presented after a brief overview of the historical background. Strong emphasis is put on an educational presentation of the fundamental concepts, so that the reader can inform himself about the most important concepts, like eigenstates, wave packets, quantum mechanical resonances, entanglement, etc. The chosen examples highlight that high-level experiments and theory need to work closely together. This book thus is a must-read both for researchers working experimentally or theoretically in the concerned fields, and generally for anyone interested in the exciting world of molecular quantum dynamics.
Author: Mathias Rousset
Publisher: World Scientific
ISBN: 1908978759
Category : Mathematics
Languages : en
Pages : 471
Get Book Here
Book Description
This monograph provides a general introduction to advanced computational methods for free energy calculations, from the systematic and rigorous point of view of applied mathematics. Free energy calculations in molecular dynamics have become an outstanding and increasingly broad computational field in physics, chemistry and molecular biology within the past few years, by making possible the analysis of complex molecular systems. This work proposes a new, general and rigorous presentation, intended both for practitioners interested in a mathematical treatment, and for applied mathematicians interested in molecular dynamics./a
Author: François Boulier
Publisher: Springer Nature
ISBN: 3031690702
Category :
Languages : en
Pages : 407
Get Book Here
Book Description
Author: Tamar Schlick
Publisher: Springer Science & Business Media
ISBN: 1441963510
Category : Mathematics
Languages : en
Pages : 757
Get Book Here
Book Description
Very broad overview of the field intended for an interdisciplinary audience; Lively discussion of current challenges written in a colloquial style; Author is a rising star in this discipline; Suitably accessible for beginners and suitably rigorous for experts; Features extensive four-color illustrations; Appendices featuring homework assignments and reading lists complement the material in the main text
Author: M. P. Allen
Publisher: Oxford University Press
ISBN: 9780198556459
Category : Computers
Languages : en
Pages : 412
Get Book Here
Book Description
Computer simulation is an essential tool in studying the chemistry and physics of liquids. Simulations allow us to develop models and to test them against experimental data. This book is an introduction and practical guide to the molecular dynamics and Monte Carlo methods.
Author: Benedict Leimkuhler
Publisher: Springer Science & Business Media
ISBN: 3540316183
Category : Computers
Languages : en
Pages : 364
Get Book Here
Book Description
Molecular simulation is a widely used tool in biology, chemistry, physics and engineering. This book contains a collection of articles by leading researchers who are developing new methods for molecular modelling and simulation. Topics addressed here include: multiscale formulations for biomolecular modelling, such as quantum-classical methods and advanced solvation techniques; protein folding methods and schemes for sampling complex landscapes; membrane simulations; free energy calculation; and techniques for improving ergodicity. The book is meant to be useful for practitioners in the simulation community and for those new to molecular simulation who require a broad introduction to the state of the art.
Author: Arieh Iserles
Publisher: Cambridge University Press
ISBN: 9780521877435
Category : Mathematics
Languages : en
Pages : 488
Get Book Here
Book Description
A high-impact factor, prestigious, annual publication containing invited surveys by subject leaders: essential reading for all practitioners and researchers.
Author: Hans Munthe-Kaas
Publisher: Springer Science & Business Media
ISBN: 3540688501
Category : Mathematics
Languages : en
Pages : 127
Get Book Here
Book Description
The 2006 Abel symposium is focusing on contemporary research involving interaction between computer science, computational science and mathematics. In recent years, computation has been affecting pure mathematics in fundamental ways. Conversely, ideas and methods of pure mathematics are becoming increasingly important within computational and applied mathematics. At the core of computer science is the study of computability and complexity for discrete mathematical structures. Studying the foundations of computational mathematics raises similar questions concerning continuous mathematical structures. There are several reasons for these developments. The exponential growth of computing power is bringing computational methods into ever new application areas. Equally important is the advance of software and programming languages, which to an increasing degree allows the representation of abstract mathematical structures in program code. Symbolic computing is bringing algorithms from mathematical analysis into the hands of pure and applied mathematicians, and the combination of symbolic and numerical techniques is becoming increasingly important both in computational science and in areas of pure mathematics.
