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Informationen zum Autor Herman J. C. Berendsen is Emeritus Professor of Physical Chemistry at the University of Groningen. His research focuses on biomolecular modeling and computer simulations of complex systems. He has taught hierarchical modeling worldwide and is highly regarded in this field. Klappentext 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 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. Zusammenfassung From quantum mechanics to fluid dynamics! this 2007 book systematically treats the broad scope of computer modeling and simulations. Inhaltsverzeichnis Preface; Symbols, units and constants; 1. Introduction; 2. Quantum mechanics: principles; 3. From quantum to classical; 4. Quantum chemistry; 5. Mixed quantum/classical dynamics; 6. Quantum Corrections; 7. Molecular dynamics; 8. Free energy, entropy and potential of mean force; 9. Sampling phase space; 10. Stochastic dynamics; 11. Coarse-Graining; 12. Dissipative particle dynamics; Topic 1. Fourier transforms; Topic 2. Electromagnetism; Topic 3. Vectors, operators and vector spaces; Topic 4. Mechanics; Topic 5. Review of thermodynamics; Topic 6. Review of statistical mechanics; Topic 7. Linear response theory; Topic 8. Splines; References; Index....
