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Berendsen H.J.C. Simulating the physical world. Hierarchical modeling from quantum mechanics to fluid dynamics

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Berendsen H.J.C. Simulating the physical world. Hierarchical modeling from quantum mechanics to fluid dynamics
Cambridge University Press, Cambridge, New York, 2007, 624 pp. - ISBN-13 978-0-521-83527-5.
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 their applications giving the reader insight into the possibilities and limitations of the models. Practical guidance for applications and sample programs in Python are provided. This 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.
Contents.
Preface.
Symbols, units and constants.
Part I - A Modeling Hierarchy for Simulations.
Introduction.
Quantum mechanics: principles and relativistic effects.
From quantum to classical mechanics: when and how.
Quantum chemistry: solving the time-independent Schreodinger equation.
Dynamics of mixed quantum/classical systems.
Molecular dynamics.
Free energy, entropy and potential of mean force.
Stochastic dynamics: reducing degrees of freedom.
Coarse graining from particles to fluid dynamics.
Mesoscopic continuum dynamics.
Dissipative particle dynamics.
Part II - Physical and Theoretical Concepts.
Fourier transforms.
Electromagnetism.
Vectors, operators and vector spaces.
Lagrangian and Hamiltonian mechanics.
Review of thermodynamics.
Review of statistical mechanics.
Linear response theory.
Splines for everything.
References.
Index.
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