First-Principles Prediction of Structures and Properties in Crystals
Language: English
Published by MDPI AG, 2019
- Softcover
- New
Seller: AHA-BUCH GmbH, Einbeck, GermanyAHA-BUCH GmbH
AbeBooks seller since August 14, 2006
Condition: New
US$ 59.11
Quantity: 2 available
Add to basketItem description from seller
nach der Bestellung gedruckt Neuware - Printed after ordering - The term 'first-principles calculations' is a synonym for the numerical determination of the electronic structure of atoms, molecules, clusters, or materials from first principles, i.e., without any approximations to the underlying quantum-mechanical equations.Although numerous approximate approaches have been developed for small molecular systems since the late 1920s, it was not until the advent of the density functional theory (DFT) in the 1960s that accurate 'first-principles' calculations could be conducted for crystalline materials. The rapid development of this method over the past two decades allowed it to evolve from an explanatory to a truly predictive tool.Yet, challenges remain: complex chemical compositions, variable external conditions (such as pressure), defects, or properties that rely on collective excitationsall represent computational and/or methodological bottlenecks. This Special Issue comprises a collection of papers that use DFT to tackle some of these challenges and thus highlight what can (and cannot yet) be achieved using first-principles calculations of crystals.…
Seller Inventory # 9783039216703
- Title
- First-Principles Prediction of Structures and Properties in Crystals
- Author
- Andreas Hermann
- Publisher
- MDPI AG
- Publication year
- 2019
- Condition
- Neu
- Binding
- Taschenbuch
- Language
- English
- ISBN 10
- 3039216708
- ISBN 13
- 9783039216703
- Item weight
- 342 grams
- Dimensions
- 244x170x9 mm
The term "first-principles calculations" is a synonym for the numerical determination of the electronic structure of atoms, molecules, clusters, or materials from 'first principles', i.e., without any approximations to the underlying quantum-mechanical equations.
Although numerous approximate approaches have been developed for small molecular systems since the late 1920s, it was not until the advent of the density functional theory (DFT) in the 1960s that accurate "first-principles" calculations could be conducted for crystalline materials. The rapid development of this method over the past two decades allowed it to evolve from an explanatory to a truly predictive tool.
Yet, challenges remain: complex chemical compositions, variable external conditions (such as pressure), defects, or properties that rely on collective excitations--all represent computational and/or methodological bottlenecks. This Special Issue comprises a collection of papers that use DFT to tackle some of these challenges and thus highlight what can (and cannot yet) be achieved using first-principles calculations of crystals.
"Synopsis" may belong to another edition of this title.
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