Includes bibliographical references (pages [559]-564) and indexes.
Contents:
First-principles calculations. A short primer on quantum mechanics -- Density functional theory -- Quantum stress -- Introduction to VASP -- Statistical molecular dynamics. Fundamentals of statistical mechanics -- Fundamentals of molecular dynamics -- Molecular dynamics time integration techniques -- Temperature control in MD simulations -- Andersen-Parrinello-Rahman molecular dynamics -- Introduction to LAMMPS -- Monte Carlo Methods -- Langevin equations and dissipative particle dynamics -- Nonequilibrium molecular dynamics -- Multiscale modeling and simulation. Virial theorem and virial stress -- Cauchy-Born rule and multiscale methods -- Statistical theory of Cauchy continuum -- Multiscale method (I) : multiscale micromorphic molecular dynamics -- Multiscale method (II) : multiscale finite element methods -- Appendix A : Crystal structure.
Summary:
"A comprehensive guide on computational nanomechanics discussing basic theoretical concepts and computer modelings in areas such as computational physics, materials, mechanics, and engineering as well as several other interdisciplinary avenues. This book makes the underlying theory accessible to readers without specialized training or extensive background in quantum physics, statistical mechanics, or theoretical chemistry. It combines a careful treatment of theoretical concepts with a detailed tutorial on computer softwares and computing implementations, including multiscale simulation and computational statistical theory. Multidisciplinary perspectives are provided, yielding a deep insight on the applications of computational nanomechanics across diverse engineering fields. The book can serve as a practical guide with step-by-step discussions of coding, example problems, and case studies. This book will be essential reading for students new to the subject, as well as an excellent reference for researchers and developers"-- Provided by publisher.
This resource is supported by the Institute of Museum and Library Services under the provisions of the Library Services and Technology Act as administered by State Library of Iowa.