The simulation of matter by direct computation of individual atomic motions has become an important element in the design of new drugs and in the construction of new materials. This book demonstrates how to implement the numerical techniques needed for such simulation, thereby aiding the design of new, faster, and more robust solution schemes. Clear explanations and many examples and exercises will ensure the value of this text for students, professionals, and researchers.
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"Overall this is a book to be strongly recommended both for individual study and as the basis for a graduate course to a wide range of students. The arrangement of the chapters means that the description of the numerical methods and their properties is never far away from the applications that have motivated their development...Each chapter contains a set of exercises which are often quite short but very illuminating."
SIAM Review
SIAM Review
Book Description
The simulation of matter by direct computation of individual atomic motions has seen huge growth in recent years: it has become an important element in the design of new drugs and in the construction of new materials. The goal of this book it to show how to place the numerical techniques needed for such simulation on a solid footing, thereby aiding the design of new, faster and more robust solution schemes. Clear exposition, worked examles and plentiful exercises mean this account will be valued by students, practitioners and researchers alike.
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This book is about numerical methods for use in simulating dynamical phenomena governed by conservative processes. Read the first page Key Phrases - Statistically Improbable Phrases (SIPs): (learn more)
method wot, symplectic integration methods, implicit midpoint method, reversible averaging, variable stepsize methods, variable stepsize integration, symplectic discretization, geometric integrators, symplectic methods, modified vector field, modified differential equation, backward error analysis, implicit midpoint rule, symplectic integrators, first methane, free rigid body, oscillatory problems, spatial truncation, symmetric method, flow map, box scheme, symplectic maps, leapfrog method, discrete trajectory, alanine dipeptide Key Phrases - Capitalized Phrases (CAPs): (learn more)
Adaptive Verlet, Nosé Hamiltonian, Asymmetrical Euler New!
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Front Cover | Table of Contents | First Pages | Index | Back Cover | Surprise Me!
This book is about numerical methods for use in simulating dynamical phenomena governed by conservative processes. Read the first page Key Phrases - Statistically Improbable Phrases (SIPs): (learn more)
method wot, symplectic integration methods, implicit midpoint method, reversible averaging, variable stepsize methods, variable stepsize integration, symplectic discretization, geometric integrators, symplectic methods, modified vector field, modified differential equation, backward error analysis, implicit midpoint rule, symplectic integrators, first methane, free rigid body, oscillatory problems, spatial truncation, symmetric method, flow map, box scheme, symplectic maps, leapfrog method, discrete trajectory, alanine dipeptide Key Phrases - Capitalized Phrases (CAPs): (learn more)
Adaptive Verlet, Nosé Hamiltonian, Asymmetrical Euler New!
Books on Related Topics | Concordance | Text Stats Browse Sample Pages:
Front Cover | Table of Contents | First Pages | Index | Back Cover | Surprise Me!
Citations (learn more)
This book cites 39
books:
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6
books
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- Mathematical Aspects of Classical and Celestial Mechanics (Encyclopaedia of Mathematical Sciences) by Vladimir I. Arnold in Back Matter
- Generalized Riemann Problems in Computational Fluid Dynamics (Cambridge Monographs on Applied and Computational Mathematics) by Matania Ben-Artzi in Front Matter
- Classical Dynamics of Particles and Systems by Stephen T. Thornton in Back Matter
- Orthogonal Rational Functions (Cambridge Monographs on Applied and Computational Mathematics) by Adhemar Bultheel in Front Matter
- Lectures on Geophysical Fluid Dynamics by Rick Salmon in Back Matter
See all 39 books this book cites
- Geometric Numerical Integration: Structure-Preserving Algorithms for Ordinary Differential Equations (Springer Series in Computational Mathematics) by Ernst Hairer in Back Matter
- Spectral Methods for Time-Dependent Problems (Cambridge Monographs on Applied and Computational Mathematics) by Jan S. Hesthaven in Front Matter
- The Mathematical Foundations of Mixing: The Linked Twist Map as a Paradigm in Applications: Micro to Macro, Fluids to Solids (Cambridge Monographs on Applied and Computational Mathematics) by Rob Sturman in Front Matter
- Topology for Computing (Cambridge Monographs on Applied and Computational Mathematics) by Afra J. Zomorodian in Front Matter
- New Algorithms for Macromolecular Simulation (Lecture Notes in Computational Science and Engineering) by Benedict Leimkuhler on page 152
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