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Density Functional Theory: A Practical Introduction

Get Free Ebook Density Functional Theory: A Practical Introduction

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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:

6.2 x 0.8 x 9.4 inches

Shipping Weight: 1.2 pounds (View shipping rates and policies)

Average Customer Review:

4.4 out of 5 stars

12 customer reviews

Amazon Best Sellers Rank:

#564,206 in Books (See Top 100 in Books)

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.

I'm currently an undergrad who's going into theoretical or computational chemistry. My research professor suggested looking at this book as a reference for when I'm using VASP or for future work. The colloquial explanations and descriptions are amazing and rare for a book that explains concepts at this level. Its exercises do require knowledge of working your computational code/method, but gives ample background to at least start to understand the information contained in, for example, the files in VASP.

Nice book for beginners like me.

Very good book. Simple and enough to understand DFT!

As the title says, it is a very practical approach to Density Functional Theory. Excellent text.

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.

Maybe the best introduction to DFT calculations of molecules and solids.

Very clear and straight to the point. Specially the exercises help a lot when starting wirh DFT.

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Density Functional Theory: A Practical Introduction PDF

Density Functional Theory: A Practical Introduction PDF

Density Functional Theory: A Practical Introduction PDF

Density Functional Theory: A Practical Introduction PDF