| View Larger Image | Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods | Hardcoverby Dominik Marx (Author), Jürg Hutter (Author)
| List Price: | $80.00 | | Price: | $72.00 | | You Save: | $8.00 (10%) | | | Available: | Usually ships in 24 hours |
| | Binding: | Hardcover | | Publisher: | Cambridge University Press | | Edition: | 1st Edition | | Page Count: | 578 Pages | | Publication Date: | May 25, 2009 | | Sales Rank: | 318,669th |
|
EDITORIAL REVIEWS |
Product Description
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 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. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques in order that readers can understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely-used Car-Parrinello approach, correcting various misconceptions currently found in research literature. The book also contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly-used program packages, and enabling developers to improve and add new features in their code. |
SIMILAR PRODUCTS |
| Density Functional Theory: A Practical Introduction
by David Sholl (Author), Janice A Steckel (Author)
Demonstrates how anyone in math, science, and engineering can master DFT calculations Density functional theory (DFT) is one of the most frequently used computational tools for studying and predicting the properties of isolated molecules, bulk solids, and material interfaces, including surfaces. Although the theoretical underpinnings of DFT are quite complicated, this book demonstrates that the basic concepts underlying the calculations are simple enough to be understood by anyone...
| 
| Understanding Molecular Simulation, Second Edition: From Algorithms to Applications (Computational Science Series, Vol 1)
by Daan Frenkel (Author), Berend Smit (Author)
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...
| 
| Molecular Modeling and Simulation
by Tamar Schlick (Author)
This book evolved from an interdisciplinary graduate course entitled Molecular Modeling developed at New York University. Its primary goal is to stimulate excitement for molecular modeling research while introducing readers to the wide range of biomolecular problems being solved by computational techniques and to those computational tools. The book is intended for beginning graduate students in medical schools and scientific fields such as biology, chemistry, physics, mathematics, and computer...
| 
| Electronic Structure: Basic Theory and Practical Methods (v. 1)
by Richard M. Martin (Author)
The study of the electronic structure of materials is at a momentous stage, with the emergence of new computational methods and theoretical approaches. This volume provides an introduction to the field and describes its conceptual framework, the capabilities of present methods, limitations, and challenges for the future. Many properties of materials can now be determined directly from the fundamental equations of quantum mechanics, bringing new insights into critical problems in physics,...
| 
| Simulating the Physical World: Hierarchical Modeling from Quantum Mechanics to Fluid Dynamics
by Herman J. C. Berendsen (Author)
The simulation of physical systems requires a simplified, hierarchical approach which models each level from the atomistic to the macroscopic scale. From quantum mechanics to fluid dynamics, this book systematically treats the broad scope of computer modeling and simulations, describing the fundamental theory behind each level of approximation. Berendsen evaluates each stage in relation to its applications giving the reader insight into the possibilities and limitations of the models. Practical...
|
|
|
