First-Principles Prediction of Structures and Properties in Crystals

Hermann, Andreas; Kurzydlowski, Dominik

doi:https://doi.org/10.3390/books978-3-03921-671-0

First-Principles Prediction of Structures and Properties in Crystals

dc.creator	Hermann, Andreas
dc.creator	Kurzydlowski, Dominik
dc.date.accessioned	2020-10-23T21:12:55Z
dc.date.available	2020-10-23T21:12:55Z
dc.date.created	2019-12-09
dc.description.abstractenglish	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.	spa
dc.format.extent	130 páginas	spa
dc.format.mimetype	application/pdf	spa
dc.identifier.doi	https://doi.org/10.3390/books978-3-03921-671-0
dc.identifier.isbn	978-3-039-21670-3
dc.identifier.isbn	978-3-039-21671-0
dc.identifier.other	https://www.mdpi.com/books/pdfview/book/1746
dc.identifier.uri	https://hdl.handle.net/20.500.12010/14900
dc.language.iso	eng	spa
dc.publisher	MDPI - Multidisciplinary Digital Publishing Institute	spa
dc.rights.accessrights	info:eu-repo/semantics/openAccess	spa
dc.rights.local	Abierto (Texto Completo)	spa
dc.subject	Química	spa
dc.subject.keyword	Structure prediction	spa
dc.subject.keyword	Structural fingerprint	spa
dc.subject.lemb	Estructura cristalina	spa
dc.subject.lemb	Cristales moleculares	spa
dc.subject.lemb	Materiales magnéticos	spa
dc.title	First-Principles Prediction of Structures and Properties in Crystals	spa
dc.type.coar	http://purl.org/coar/resource_type/c_2f33	spa
dc.type.local	Libro	spa

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Facultad de Ciencias Naturales e Ingeniería