Density Functional Theory : A Practical Introduction

David S. Sholl

ISBN 10: 1119840864 / ISBN 13: 9781119840862

Editore: John Wiley & Sons Inc Dez 2022, 2022

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Neuware - Density Functional TheoryA concise and rigorous introduction to the applications of DFT calculationsIn 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 DFTPerfect 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.; Eine prägnante, gut strukturierte Einführung in die Anwendungen von DFT-BerechnungenIn der neu überarbeiteten zweiten Auflage von Density Functional Theory: A Practical Introduction liefern die Autoren eine prägnante und leicht verständliche Einführung in die wichtigsten Konzepte und praktischen Anwendungen der Dichtefunktionaltheorie (DFT), wobei der Schwerpunkt auf die DFT der ebenen Wellen gelegt wird. Die Autoren, die über jahrzehntelange Erfahrung auf diesem Gebiet verfügen, bieten Studierenden mit unterschiedlichen Vorkenntnissen ein ausgewogenes Maß an Verständlichkeit und Klarheit und haben auf diese Weise ein insgesamt sehr gut zu verstehendes Fachbuch verfasst.\* In dieser neuen Auflage werden die Genauigkeit von DFT-Berechnungen und die Wahl der Funktionale detailliert erörtert\* Das Werk bietet einen Überblick über ein breites Spektrum an verfügbaren DFT-Codes\* Mit zusätzlichen Beispielen zur Nutzung von DFT für Berechnungen von Materialien mit hohem Durchsatz\* Stärkere Hervorhebung der Berechnung von Phasendiagrammen und offener Ensemble-Methoden, die in der Elektrochemie umfassend genutzt werden.\* In dieser erweiterten Auflage werden auch Berechnungen abgedeckt, die über die Standard-DFT hinausgehen, z. B. DFT mit Dispersionskorrektur, DFT+U und zeitabhängige DFT.

Codice articolo 9781119840862

Dati bibliografici

• Titolo: Density Functional Theory : A Practical Introduction
• Editore: John Wiley & Sons Inc Dez 2022
• Data di pubblicazione: 2022
• Lingua: Inglese
• ISBN 10: 1119840864
• ISBN 13: 9781119840862
• Rilegatura: Buch
• Edizione: seconda edizione
• Condizione: Neu
• Dimensioni: 258 L x 181 A x 19 P (millimetri) 258 millimetri di larghezza per 181 millimetri di altezza per 19 millimetri di profondità
• Peso: 584 grammi

Descrizione articolo

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.

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.