Density Functional Theory: A Practical Introduction - Couverture rigide

Sholl, David S.; Steckel, Janice A.

Couverture rigide

ISBN 10 : 1119840864 ISBN 13 : 9781119840862

Editeur : John Wiley & Sons Inc, 2022

Synopsis

Density Functional Theory

A concise and rigorous introduction to the applications of DFT calculations

In 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 DFT

Perfect 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.

A propos du livre

À propos de l?auteur

David S. Sholl leads the Transformational Decarbonization Initiative at the Oak Ridge National Laboratory and is a Professor of Chemical & Biomolecular Engineering at the Georgia Institute of Technology.

Janice A. Steckel is a Physical Scientist at the United States Department of Energy, National Energy Technology Laboratory in Pittsburgh, Pennsylvania.

Détails de l'édition

• Éditeur: John Wiley & Sons Inc
• Date d'édition: 2022
• Langue: anglais
• ISBN 10: 1119840864
• ISBN 13: 9781119840862
• Reliure: Relié
• Numéro d'édition: 2
• Nombre de pages: 224
• Coordonnées du fabricant: non disponible
• Personne responsable: non disponible