Annotatie

Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This text provides a presentation of this rapidly growing field

Flaptekst

Providing the first coherent presentation of this rapidly growing field, this book covers a range of methods and their applications. Ideal for graduate students and researchers, it contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing readers to improve and add new features in their code.