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Density Functional Theory: A Practical Introduction 1st Edition

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ISBN-13: 978-0470373170
ISBN-10: 0470373172
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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.

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Product Details

  • Hardcover: 252 pages
  • Publisher: Wiley-Interscience; 1 edition (April 13, 2009)
  • Language: English
  • ISBN-10: 0470373172
  • ISBN-13: 978-0470373170
  • Product Dimensions: 6.3 x 0.8 x 9.6 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: #891,886 in Books (See Top 100 in Books)

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14 of 15 people found the following review helpful By New Techer on 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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7 of 7 people found the following review helpful By joshua townsend on 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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3 of 3 people found the following review helpful By Eduardo Menendez Proupin on March 9, 2010
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 2 people found the following review helpful By hao kuang on 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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