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Density Functional Theory: A Practical Introduction [Hardcover]

David Sholl , Janice A Steckel
5.0 out of 5 stars  See all reviews (4 customer reviews)

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Book Description

April 13, 2009 0470373172 978-0470373170 1
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.


Frequently Bought Together

Density Functional Theory: A Practical Introduction + Electronic Structure: Basic Theory and Practical Methods (v. 1) + Electronic Structure Calculations for Solids and Molecules: Theory and Computational Methods
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Editorial Reviews

About the Author

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.


Product Details

  • Hardcover: 252 pages
  • Publisher: Wiley-Interscience; 1 edition (April 13, 2009)
  • Language: English
  • ISBN-10: 0470373172
  • ISBN-13: 978-0470373170
  • Product Dimensions: 9.4 x 6.3 x 0.8 inches
  • Shipping Weight: 1.2 pounds (View shipping rates and policies)
  • Average Customer Review: 5.0 out of 5 stars  See all reviews (4 customer reviews)
  • Amazon Best Sellers Rank: #652,026 in Books (See Top 100 in Books)

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Most Helpful Customer Reviews
10 of 11 people found the following review helpful
5.0 out of 5 stars This book could be called "DFT for dummies" February 4, 2010
Format:Hardcover
As a scientist with no prior experience of density functional theory (DFT) calculations, I fit the target audience of this book perfectly. I wanted a quick intuitive introduction to the subject so that I could start reading and understanding journal papers that discuss results of DFT simulations. This book passed this test with flying colors. The authors try not to burden the reader with technical details but rather to provide a 30,000-foot overview of what DFT can and cannot do. After reading this book I feel comfortable starting my own simulations (with a little help from more experienced colleagues) and digging deeper into the technical details of the DFT method.
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4 of 4 people found the following review helpful
5.0 out of 5 stars the best intro to DFT I have encountered January 11, 2013
Format:Hardcover|Verified Purchase
It seems there is a dearth of good introductory material on DFT for new graduate/advanced undergraduate students. Some of the other texts/papers I've read immediately plunge into the equations, which make for a great resource, but oftentimes leave one without a qualitative picture of what is going on and how DFT codes do their work. When asked about how DFT works in my graduate school qualifying exam, I was shocked to discover that I could not supply a good qualitative, high level general explanation of DFT, despite knowing a lot of math and physics. I lacked the high level roadmap of how DFT works. This book was great for me because it gave me a general overview of how DFT works, especially in describing all the approximation methods and separating which approximations are physics related and which are computer related (something that was always fuzzy to me). The book is light on equations, but really focuses on explaining the why/how qualitatively, which was exactly what I needed. If you are a new graduate student just starting to work on problems using DFT I would recommend this book as a great starting place. After this book, I would recommend you read "Electronic Structure" by Martin (http://www.amazon.com/Electronic-Structure-Theory-Practical-Methods/dp/0521534402) because it expands on all the ideas laid out in this text.
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2 of 2 people found the following review helpful
Format:Hardcover|Verified Purchase
I find these book excellent for students (and their professors) that begin their deals with DFT. I has the very basic theory, the practical habilities to begin real work (chapter 3, nuts and bolts), and also provides directions to continue learning from deeper texts.
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0 of 1 people found the following review helpful
5.0 out of 5 stars good January 30, 2013
Format:Hardcover|Verified Purchase
good product, good quality, really new and worthy, just match to the description in the product specification. conclusion, pretty good!!
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