Numerical Simulation in Molecular Dynamics: Numerics, Algorithms, Parallelization, Applications (Texts in Computational Science and Engineering, 5)

This book provides a comprehensive guide to creating computer particle models using numerical methods, including linked-cell method, SPME-method, tree codes, and multipol technique.

It offers step-by-step explanations of discretization, algorithms, and their parallel implementation with MPI on distributed memory computer systems.

The text includes illustrative code examples and results from various fields such as material science, nanotechnology, biochemistry, and astrophysics, enabling readers to write their own programs and repeat the presented numerical experiments.

This book is ideal for individual study or as a basis for a graduate course in computational mathematics and physics, and is strongly recommended by experts in the field.