First-Principles Prediction of Structures and Properties in Crystals (Paperback or Softback)

Hermann, Andreas

ISBN 10: 3039216708 ISBN 13: 9783039216703

Editorial: Mdpi AG 10/25/2019, 2019

Idioma: Ingl�s

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First-Principles Prediction of Structures and Properties in Crystals 0.63.

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T�tulo

First-Principles Prediction of Structures and Properties in Crystals (Paperback or Softback)

Editor

Mdpi AG 10/25/2019

Fecha de publicaci�n

2019

Idioma

Ingl�s

ISBN 10

3039216708

ISBN 13

9783039216703

Encuadernaci�n

Paperback or Softback

Estado

New

Tipo de libro

Book

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Sinopsis

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.

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