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dc.contributor.authorCimrman, Robert
dc.contributor.authorVackář, Jiří
dc.contributor.authorNovák, Matyáš
dc.date.accessioned2020-03-16T11:00:25Z-
dc.date.available2020-03-16T11:00:25Z-
dc.date.issued2019
dc.identifier.citationCIMRMAN, R.., VACKÁŘ, J.., NOVÁK, M.. Optimization of Pseudopotentials for Electronic Structure Calculations. In: Proceedings of computationla mechanics 2019. Plzeň: University of West Bohemia, 2019. s. 34-36. ISBN 978-80-261-0889-4.en
dc.identifier.isbn978-80-261-0889-4
dc.identifier.urihttp://hdl.handle.net/11025/36686
dc.description.abstractThe electronic structure calculations represent a rigorous tool for predicting and understanding the properties of materials from first principles. Within the context of the density functional theory, a pseudopotential approach is often used to reduce numerical difficulties by hiding the core singularity as well as non-valence electrons. However, designing an accurate and efficient pseudopotential is a non-trivial task as there are many, often contradictory, criteria on the pseudopotential "optimality", such as smoothness, softness (no strongly oscillating pseudo-wavefunctions), transferability (validity in different neighboring atom configurations, reproduction of scattering properties in a wide range of energies), computational efficiency, etc. In the contribution we describe our approach and its new implementation for generating and optimizing the so called environment-reflecting all-electron pseudopotentials and show examples of their optimization.en
dc.format3 s.cs
dc.format.mimetypeapplication/pdf
dc.language.isoenen
dc.publisherUniversity of West Bohemiaen
dc.relation.ispartofseriesProceedings Of Computational Mechanics 2019en
dc.rights© University of West Bohemia in Pilsenen
dc.titleOptimization of Pseudopotentials for Electronic Structure Calculationsen
dc.typekonferenční příspěvekcs
dc.typeconferenceObjecten
dc.rights.accessopenAccessen
dc.type.versionpublishedVersionen
dc.subject.translatedelectronic structure calculationsen
dc.subject.translateddensity functional theoryen
dc.subject.translatedpseudopotentialsen
dc.subject.translatedoptimizationen
dc.type.statusPeer-revieweden
dc.identifier.obd43929116
dc.project.IDGA17-12925S/Pevnost materiálů a strojních součástí na bázi železa: Víceškálový přístupcs
Vyskytuje se v kolekcích:Konferenční příspěvky / Conference papers
OBD

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