Density Functional Theory: A Practical Introduction - Rilegato

Sholl, David S.; Steckel, Janice A.

 
9781119840862: Density Functional Theory: A Practical Introduction
Rilegato
ISBN 10: 1119840864 ISBN 13: 9781119840862
Casa editrice: Wiley, 2023

Sinossi

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.

Le informazioni nella sezione "Riassunto" possono far riferimento a edizioni diverse di questo titolo.

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.

Le informazioni nella sezione "Su questo libro" possono far riferimento a edizioni diverse di questo titolo.

Editore
Wiley
Data di pubblicazione
2023
Lingua
Inglese
ISBN 10 
1119840864
ISBN 13 
9781119840862
Rilegatura
Copertina rigida
Numero edizione
2
Numero di pagine
224
Contatto del produttore
WROX
https://www.wiley.com/en-us

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Hoboken
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U.S.A.
Persona responsabile
non disponibile