Density Functional Theory: A Practical Introduction - Rilegato

Sholl, David S.; Steckel, Janice A.

Rilegato

ISBN 10: 1119840864 ISBN 13: 9781119840862

Casa editrice: John Wiley & Sons Inc, 2022

Riassunto

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.

Su questo libro

Informazioni sull?autore

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.

Dalla quarta di copertina

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.

Dettagli dell'edizione

• Editore: John Wiley & Sons Inc
• Data di pubblicazione: 2022
• Lingua: Inglese
• ISBN 10: 1119840864
• ISBN 13: 9781119840862
• Rilegatura: Copertina rigida
• Numero edizione: 2
• Numero di pagine: 204
• Contatto del produttore: non disponibile
• Persona responsabile: non disponibile