Many books explain the theory of atomistic computer simulations; this book teaches you how to run them This introductory "e;how to"e; 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: atomisticsimulations.org/.

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: atomisticsimulations.org/.

Part One: The World at the Atomic Scale1 Atoms, Molecules and Crystals2 Bonding3 Chemical Reactions4 What Exactly is Calculated?Part Two: Introducing Equations to Describe the System5 Total Energy Minimization6 Molecular Dynamics and Monte CarloPart Three: Describing Interactions Between Atoms7 Calculating Energies and Forces8 Electronic Structure Methods9 Density Functional Theory in DetailPart Four: Setting Up and Running the Calculation10 Planning a Project11 Coordinates and Simulation Cells12 The Nuts and Bolts13 TestsPart Five: Analyzing Results14 Looking at Output Files15 What to do with All the Numbers16 Visualization17 Electronic Structure Analysis18 Comparison to Experiment