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dc.creatorHermann, Andreas
dc.creatorKurzydlowski, Dominik
dc.date.accessioned2020-10-23T21:12:55Z
dc.date.available2020-10-23T21:12:55Z
dc.date.created2019-12-09
dc.identifier.isbn978-3-039-21670-3
dc.identifier.isbn978-3-039-21671-0
dc.identifier.otherhttps://www.mdpi.com/books/pdfview/book/1746
dc.identifier.urihttp://hdl.handle.net/20.500.12010/14900
dc.format.extent130 páginasspa
dc.format.mimetypeapplication/pdfspa
dc.language.isoengspa
dc.publisherMDPI - Multidisciplinary Digital Publishing Institutespa
dc.subjectQuímicaspa
dc.titleFirst-Principles Prediction of Structures and Properties in Crystalsspa
dc.type.localLibrospa
dc.subject.lembEstructura cristalinaspa
dc.subject.lembCristales molecularesspa
dc.subject.lembMateriales magnéticosspa
dc.rights.accessrightsinfo:eu-repo/semantics/openAccessspa
dc.rights.localAbierto (Texto Completo)spa
dc.subject.keywordStructure predictionspa
dc.subject.keywordStructural fingerprintspa
dc.identifier.doihttps://doi.org/10.3390/books978-3-03921-671-0
dc.description.abstractenglishThe 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.type.coarhttp://purl.org/coar/resource_type/c_2f33spa


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