Ab Initio Molecular Dynamics Marx Dominik
Ab Initio Molecular Dynamics Marx Dominik Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical…
Specifikacia Ab Initio Molecular Dynamics Marx Dominik
Ab Initio Molecular Dynamics Marx Dominik
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 fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods.
The book contains pseudo-code and program layout for typical plane wave electronic structure codes, It also discusses the special features of the widely used Car-Parrinello approach, correcting various misconceptions currently found in research literature.
Stefan Marx Marx Stefan
Mit Marx gegen Marx
Karl Marx Marx Karl