Density Functional Theory : A Practical Introduction

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 with a background in chemistry, physics, engineering, or mathematics. The authors show how the widespread availability of powerful DFT codes makes it possible for students and researchers to apply this important computational technique to a broad range of fundamental and applied problems. Density Functional Theory: A Practical Introduction offers a concise, easy-to-follow introduction to the key concepts and practical applications of DFT, focusing on plane-wave DFT. The authors have many years of experience introducing DFT to students from a variety of backgrounds. The book therefore offers several features that have proven to be helpful in enabling students to master the subject, including: * Problem sets in each chapter that give readers the opportunity to test their knowledge by performing their own calculations * Worked examples that demonstrate how DFT calculations are used to solve real-world problems * Further readings listed in each chapter enabling readers to investigate specific topics in greater depth This text is written at a level suitable for individuals from a variety of scientific, mathematical, and engineering backgrounds. No previous experience working with DFT calculations is needed. This Work Provides A Brief, Readable Introduction To The Key Concepts And Practical Applications Of Dft, At A Level Suitable For Individuals Who Have Never Performed Dft Calculations Before. It Includes Worked Examples And Problems Sets Which Will Test The Reader's Ability To Apply What They've Learned. What Is Density Functional Theory? -- Dft Calculations For Simple Solids -- Nuts And Bolts Of Dft Calculations -- Dft Calculations For Surfaces Of Solids -- Dft Calculations Of Vibrational Frequencies -- Calculating Rates Of Chemical Processes Using Transition State Theory -- Equilibrium Phase Diagrams From Ab Initio Thermodynamics -- Electronic Structure And Magnetic Properties -- Ab Initio Molecular Dynamics -- Accuracy And Methods Beyond Standard Calculations. David S. Sholl, Janice A. Steckel. Includes Bibliographical References And Index. The current file has no typographical errors which have the previously uploaded ones.