D. Sholl, J. Steckel, Density Functional Theory: A Practical Introduction

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Density Functional Theory: A Practical Introduction
By David Sholl, Janice A Steckel

Publisher:   Wiley-Interscience
Number Of Pages:   238
Publication Date:   2009-04-13
ISBN-10 / ASIN:   0470373172
ISBN-13 / EAN:   9780470373170


Product Description:


Demonstrates how anyone in math, science, and engineering can master DFT calculations

Density functional theory (DFT) is one of the most frequently usedcomputational tools for studying and predicting the properties ofisolated molecules, bulk solids, and material interfaces, includingsurfaces. Although the theoretical underpinnings of DFT are quitecomplicated, this book demonstrates that the basic concepts underlyingthe calculations are simple enough to be understood by anyone with abackground in chemistry, physics, engineering, or mathematics. Theauthors show how the widespread availability of powerful DFT codesmakes it possible for students and researchers to apply this importantcomputational technique to a broad range of fundamental and appliedproblems.

Density Functional Theory: A Practical Introduction offers a concise,easy-to-follow introduction to the key concepts and practicalapplications of DFT, focusing on plane-wave DFT. The authors have manyyears of experience introducing DFT to students from a variety ofbackgrounds. The book therefore offers several features that haveproven 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 varietyof scientific, mathematical, and engineering backgrounds. No previousexperience working with DFT calculations is needed.

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