Density functional theory : a practical introduction / David Sholl, Janice A. Steckel
Contributor(s): Steckel, Janice A.Material type: Book; Format: print Publisher: West Sussex : John Wiley & Sons, 2009Description: XII, 238 p. ; 24 cm.ISBN: 978-0-470-37317-0.Subject(s): Funcionales de densidad | Química cuántica | Teoría cuántica
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Density functional theory (DFT) has become one of the most frequently used computational tools for studying the properties of solids and surfaces. And although the theoretical and mathematical underpinnings of DFT are quite complicated, the basic concepts that allow calculations to be performed accurately are simple enough to be understood by anyone with a background in chemistry, physics, engineering or mathematics. Furthermore, the many user-friendly codes that have been created in the past several years have made it even easier for the inexperienced student or researcher to be able to use this important computational technique. This book provides a brief, readable introduction to the key concepts and practical applications of DFT, at a level suitable for individuals (from a variety of scientific backgrounds) whom have never performed DFT calculations before. Inclusion of worked examples and problems sets will test the reader's ability to apply what they've learned in order to perform accurate calculations on their own.