This textbook presents basic numerical methods and applies them to a large variety of physical models in multiple computer experiments. Classical algorithms and more recent methods are explained. Partial differential equations are treated generally comparing important methods, and equations of motion are solved by a large number of simple as well as more sophisticated methods. Several modern algorithms for quantum wavepacket motion are compared. The first part of the book discusses the basic numerical methods, while the second part simulates classical and quantum systems. Simple but non-trivial examples from a broad range of physical topics offer readers insights into the numerical treatment but also the simulated problems. Rotational motion is studied in detail, as are simple quantum systems. A two-level system in an external field demonstrates elementary principles from quantum optics and simulation of a quantum bit. Principles of molecular dynamics are shown. Modern boundary element methods are presented in addition to standard methods, and waves and diffusion processes are simulated comparing the stability and efficiency of different methods. A large number of computer experiments is provided, which can be tried out even by readers with no programming skills. Exercises in the applets complete the pedagogical treatment in the book. In the third edition Monte Carlo methods and random number generation have been updated taking recent developments into account. Krylov-space methods for eigenvalue problems are discussed in much more detail. Short time Fourier transformation and wavelet transformation have been included as tools for time-frequency analysis.
Lastly, elementary quantum many-body problems demonstrate the application of variational and Monte-Carlo methods.
Prof. Scherer received his PhD in experimental and theoretical physics in 1984. He habilitated in theoretical physics and has been a lecturer at the Technical University of Munich (TUM) since 1999. He joined the National Institute of Advanced Industrial Science and Technology (AIST) in Tsukuba, Japan, as a visiting scientist in 2001 and 2003. From 2006 to 2008 he has been temporary leader of the Institute for Theoretical Biomolecular Physics at TUM. Ever since he has been an adjunct professor at the physics faculty of TUM. His area of research includes biomolecular physics and the computer simulation of molecular systems with classical and quantum methods. He published books on theoretical molecular physics and computational physics.
I. Numerical Methods.- Error Analysis.- Interpolation.- Numerical Differentiation.- Numerical Integration.- Systems of Inhomogeneous Linear Equations.- Roots and Extremal Points.- Fourier Transformation.- Wavelets.- Random Numbers and Monte Carlo Methods.- Eigenvalue Problems.- Data Fitting.- Discretization of Differential Equations.- Equations of Motion.- II. Simulation of Classical and Quantum Systems.- Rotational Motion.- Molecular Mechanics.- Continuum Mechanics.- Thermodynamic Systems.- Random Walk and Brownian Motion.- Electrostatics.- Waves.- Diffusion.- Convection.- Nonlinear Systems.- Simple Quantum Systems.- Quantum Many -Body Systems.