Simulating the Physical World: Hierarchical Modeling from Quantum Mechanics to Fluid Dynamics

Part I: A Modeling Hierarchy for Simulations

Chapter List

Chapter 1: Introduction
Chapter 2: Quantum Mechanics Principles and Relativistic Effects
Chapter 3: From Quantum to Classical Mechanics When and How
Chapter 4: Quantum Chemistry: Solving the Time-Independent Schr dinger Equation
Chapter 5: Dynamics of Mixed Quantum/Classical Systems
Chapter 6: Molecular dynamics
Chapter 7: Free Energy, Entropy and Potential of Mean Force
Chapter 8: Stochastic dynamics reducing degrees of freedom
Chapter 9: Coarse Graining from Particles to Fluid Dynamics
Chapter 10: Mesoscopic Continuum Dynamics
Chapter 11: Dissipative Particle Dynamics

1.1 What is this Book About?

1.1.1 Simulation of real systems

Computer simulations of real systems require a model of that reality. A model consists of both a representation of the system and a set of rules that describe the behavior of the system. For dynamical descriptions one needs in addition a specification of the initial state of the system, and if the response to external influences is required, a specification of the external influences.

Both the model and the method of solution depend on the purpose of the simulation: they should be accurate and efficient. The model should be chosen accordingly. For example, an accurate quantum-mechanical description of the behavior of a many-particle system is not efficient for studying the flow of air around a moving wing; on the other hand, the Navier Stokes equations efficient for fluid motion cannot give an accurate description of the chemical reaction in an explosion motor. Accurate means that the simulation will reliably (within a required accuracy)...

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