Atomistic Computer Simulations: A Practical Guide

✍ Scribed by Dr. Veronika Brazdova, Dr. David R. Bowler(auth.)

• Year: 2013
• Tongue: English
• Leaves: 341
• Category: Library

✦ Synopsis

Many books explain the theory of atomistic computer simulations; this book teaches you how to run them

This introductory "how to" title enables readers to understand, plan, run, and analyze their own independent atomistic simulations, and decide which method to use and which questions to ask in their research project. It is written in a clear and precise language, focusing on a thorough understanding of the concepts behind the equations and how these are used in the simulations. As a result, readers will learn how to design the computational model and which parameters of the simulations are essential, as well as being able to assess whether the results are correct, find and correct errors, and extract the relevant information from the results. Finally, they will know which information needs to be included in their publications.

This book includes checklists for planning projects, analyzing output files, and for troubleshooting, as well as pseudo keywords and case studies.

The authors provide an accompanying blog for the book with worked examples, and additional material and references: http://www.atomisticsimulations.org/.

Content:
Chapter 1 Atoms, Molecules and Crystals (pages 3–16):
Chapter 2 Bonding (pages 17–29):
Chapter 3 Chemical Reactions (pages 31–39):
Chapter 4 What Exactly is Calculated? (pages 41–53):
Chapter 5 Total Energy Minimization (pages 57–74):
Chapter 6 Molecular Dynamics and Monte Carlo (pages 75–88):
Chapter 7 Calculating Energies and Forces (pages 91–103):
Chapter 8 Electronic Structure Methods (pages 105–125):
Chapter 9 Density Functional Theory in Detail (pages 127–143):
Chapter 10 Planning a Project (pages 147–164):
Chapter 11 Coordinates and Simulation Cell (pages 165–191):
Chapter 12 The Nuts and Bolts (pages 193–211):
Chapter 13 Tests (pages 213–223):
Chapter 14 Looking at Output Files (pages 227–234):
Chapter 15 What to do with All the Numbers (pages 235–252):
Chapter 16 Visualization (pages 253–268):
Chapter 17 Electronic Structure Analysis (pages 269–281):
Chapter 18 Comparison to Experiment (pages 283–305):