Articles liés à Density Functional Theory: A Practical Introduction

Density Functional Theory: A Practical Introduction - Couverture rigide

Sholl, David S.; Steckel, Janice A.

 
9781119840862: Density Functional Theory: A Practical Introduction
Couverture rigide
ISBN 10 : 1119840864 ISBN 13 : 9781119840862
Editeur : Wiley, 2023

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.

Les informations fournies dans la section « Synopsis » peuvent faire référence à une autre édition de ce titre.

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.

Les informations fournies dans la section « A propos du livre » peuvent faire référence à une autre édition de ce titre.

Éditeur
Wiley
Date d'édition
2023
Langue
anglais
ISBN 10 
1119840864
ISBN 13 
9781119840862
Reliure
Relié
Numéro d'édition
2
Nombre de pages
224
Coordonnées du fabricant
JOSSEY-BASS
https://www.wiley.com/en-us

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Hoboken
NJ
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Etats-Unis
Personne responsable
non disponible