Understanding
Molecular Simulation: From Algorithms to Applications explains the
physics behind the recipes of molecular simulation for materials
science. Computer simulators are continuously confronted with questions
concerning the choice of a particular technique for a given application.
A wide variety of tools exist, so the choice of technique requires a
good understanding of the basic principles. More importantly, such
understanding may greatly improve the efficiency of a simulation
program. The implementation of simulation methods is illustrated in
pseudocodes and their practical use in the case studies used in the
text. Since the first edition only five years ago, the simulation world
has changed significantly -- current techniques have matured and new
ones have appeared. This new edition deals with these new developments;
in particular, there are sections on: Transition path sampling and
diffusive barrier crossing to simulaterare events Dissipative particle
dynamic as a course-grained simulation technique Novel schemes to
compute the long-ranged forces Hamiltonian and non-Hamiltonian dynamics
in the context constant-temperature and constant-pressure molecular
dynamics simulations Multiple-time step algorithms as an alternative for
constraints Defects in solids The pruned-enriched Rosenbluth sampling,
recoil-growth, and concerted rotations for complex molecules Parallel
tempering for glassy Hamiltonians Examples are included that highlight
current applications and the codes of case studies are available on the
World Wide Web. Several new examples have been added since the first
edition to illustrate recent applications. Questions are included in
this new edition. No prior knowledge of computer simulation is assumed.