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.
Author: David S. Sholl,Janice A. Steckel
Publisher: John Wiley & Sons
Publish Date: 2023-01-25
Edition: 2
ISBN: 1119840864
ISBN 13: 9781119840862
Dimension: Length: 7.200773 inches, Width: 0.700786 inches, Height: 10.098405 inches
Weight: Weight: 1.2000201845184 pounds
Binding: Hardcover
Pages: 224
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.
Author: David S. Sholl,Janice A. Steckel
Publisher: John Wiley & Sons
Publish Date: 2023-01-25
Edition: 2
ISBN: 1119840864
ISBN 13: 9781119840862
Dimension: Length: 7.200773 inches, Width: 0.700786 inches, Height: 10.098405 inches
Weight: Weight: 1.2000201845184 pounds
Binding: Hardcover
Pages: 224