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Book synopsis

A concise and rigorous introduction to the applications of DFT calculationsIn the newly revised second edition of Density Functional Theory: A Practical Introduction, the authors deliver a concise and easy-to-follow introduction to the key concepts and practical applications of density functional theory (DFT) with an emphasis on plane-wave DFT. The authors draw on decades of experience in the field, offering students from a variety of backgrounds a balanced approach between accessibility and rigor, creating a text that is highly digestible in its entirety.* This new edition:Discusses in more detail the accuracy of DFT calculations and the choice of functionals* Adds an overview of the wide range of available DFT codes* Contains more examples on the use of DFT for high throughput materials calculations* Puts more emphasis on computing phase diagrams and on open ensemble methods widely used in electrochemistry* Is significantly extended to cover calculation beyond standard DFT, e.g., dispersion-corrected DFT, DFT+U, time-dependent DFTPerfect for graduate students and postdoctoral candidates in physics and engineering, Density Functional Theory: A Practical Introduction will also earn a place in the libraries of researchers and practitioners in chemistry, materials science, and mechanical engineering.

Book details

• Full title: Density Functional Theory: A Practical Introductio n, 2nd Edition
• Author: David Sholl, Janice A Steckel
• Language: English
• Binding: Hardback
• Number of pages: 240
• EAN: 9781119840862
• ISBN: 1119840864
• ID: 38748008
• Publisher: John Wiley and Sons Ltd
• Weight: 666 g
• Dimensions: 254 × 178 × 14 mm
• Date of publishing: 06. April 2023

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