|
| Titre : |
Density functional theory : a practical introduction |
| Type de document : |
texte imprimé |
| Auteurs : |
David S Sholl (19..-...), Auteur ; Janice A Steckel (19..-...), Auteur |
| Mention d'édition : |
Second edition |
| Editeur : |
Hoboken, NJ : Wiley |
| Année de publication : |
2023 |
| Importance : |
204 p. |
| Présentation : |
ill., couv. ill. en coul |
| Format : |
27cm |
| ISBN/ISSN/EAN : |
978-1-119-84086-2 |
| Langues : |
Anglais (eng) |
| Catégories : |
Livres
|
| Tags : |
Density functionals Mathematical physics Quantum chemistry Fonctionnelles densité Théorie de la fonctionnelle de densité Physique mathématique Chimie quantique |
| Index. décimale : |
541 Chimie physique |
| Résumé : |
"The application of density functional theory (DFT) calculations has become a "standard tool" for diverse materials modeling problems in physics, chemistry, materials science, and multiple branches of engineering. Consequently, newcomers to these methods need a concise introduction to rapidly learn the tools that allow them to actually perform calculations that are now routine in the fields listed above and to remain up to date with the new developments in DFT The textbook offers a concise, easy-to-follow introduction to the key concepts and practical applications of density functional theory (DFT), focusing on plane-wave DFT. The authors have many years of experience introducing DFT to students from a variety of backgrounds, including physics, chemistry and materials science. The new edition retains the successful concept of the first edition by striking a balance between brevity and detail, making it possible for the readers to digest the text in its entirety."
"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." |
Density functional theory : a practical introduction [texte imprimé] / David S Sholl (19..-...), Auteur ; Janice A Steckel (19..-...), Auteur . - Second edition . - Hoboken, NJ : Wiley, 2023 . - 204 p. : ill., couv. ill. en coul ; 27cm. ISBN : 978-1-119-84086-2 Langues : Anglais ( eng)
| Catégories : |
Livres
|
| Tags : |
Density functionals Mathematical physics Quantum chemistry Fonctionnelles densité Théorie de la fonctionnelle de densité Physique mathématique Chimie quantique |
| Index. décimale : |
541 Chimie physique |
| Résumé : |
"The application of density functional theory (DFT) calculations has become a "standard tool" for diverse materials modeling problems in physics, chemistry, materials science, and multiple branches of engineering. Consequently, newcomers to these methods need a concise introduction to rapidly learn the tools that allow them to actually perform calculations that are now routine in the fields listed above and to remain up to date with the new developments in DFT The textbook offers a concise, easy-to-follow introduction to the key concepts and practical applications of density functional theory (DFT), focusing on plane-wave DFT. The authors have many years of experience introducing DFT to students from a variety of backgrounds, including physics, chemistry and materials science. The new edition retains the successful concept of the first edition by striking a balance between brevity and detail, making it possible for the readers to digest the text in its entirety."
"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." |
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