Density Functional Theory: A Practical Introduction

基本信息

Format:Hardback 256 pages

Publisher:John Wiley & Sons Inc

Imprint:John Wiley & Sons Inc

ISBN:9780470373170

Published:30 Mar 2009

Weight:478g

Dimensions:246 x 168 x 20 (mm)

页面参数仅供参考，具体以实物为准

书籍简介

《密度泛函理论》采用大量计算实例，对DFT计算尤其是平面波DFT计算，进行了深入浅出、简明扼要的介绍。《密度泛函理论》不仅介绍了DFT的一些重要概念，更对DFT在隔离态分子、体相固体、表面和界面等方面的实际应用，进行了系统而全面的讲解。使读者在学习DFT计算时，能把主要精力集中在实际问题的建模求解上，尽量避免在深奥难懂的量子力学、固体物理等基本理论中花去太多时间。这是一本关于DFT计算非常好的入门学习教材和实际计算时的参考用书，无论对于DFT的初学者，还是已经能够较为熟练地使用DFT方法的研究者，都可以从这本书中获益良多。

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.

目录

Preface xi

1 What Is Density Functional Theory? 1

2 DFT Calculations for Simple Solids 35

3 Nuts and Bolts of DFT Calculations 49

4 DFT Calculations for Surfaces of Solids 83

5 DFT Calculations of Vibrational Frequencies 113

6 Calculating Rates of Chemical Processes Using Transition State Theory 131

7 Equilibrium Phase Diagrams from Ab Initio Thermodynamics 163

8 Electronic Structure and Magnetic Properties 179

9 Ab Initio Molecular Dynamics 193

10 Accuracy and Methods beyond “Standard” Calculations 209

References 231

Further Reading 232

Index 235

作者简介

David S. Sholl is a Professor of Chemical & Biomolecular Engineering at the Georgia Institute of Technology, where he holds the Michael Tennenbaum Family Chair and is a GRA Eminent Scholar in Energy Sustainability.

Janice A. Steckel is a Physical Scientist at the U.S. Department of Energy, National Energy Technology Laboratory in Pittsburgh, Pennsylvania.