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dc.contributor.authorNovák, Matyáš
dc.contributor.authorVackář, Jiří
dc.contributor.authorCimrman, Robert
dc.date.accessioned2020-06-22T10:00:17Z-
dc.date.available2020-06-22T10:00:17Z-
dc.date.issued2020
dc.identifier.citationNOVÁK, M., VACKÁŘ, J., CIMRMAN, R. Evaluating Hellmann-Feynman forces within non-local pseudopotentials. Computer physics communications, 2020, roč. 250, č. MAY 2020. ISSN 0010-4655.en
dc.identifier.issn0010-4655
dc.identifier.uri2-s2.0-85076526855
dc.identifier.urihttp://hdl.handle.net/11025/37042
dc.format10 s.
dc.format.mimetypeapplication/pdf
dc.language.isoenen
dc.publisherElsevieren
dc.relation.ispartofseriesComputer Physics Communicationsen
dc.rightsPlný text není přístupný.cs
dc.rights© Elsevieren
dc.titleEvaluating Hellmann-Feynman forces within non-local pseudopotentialsen
dc.typečlánekcs
dc.typepostprintcs
dc.typearticleen
dc.typepostprinten
dc.rights.accessclosedAccessen
dc.type.versionpublishedVersionen
dc.type.versionacceptedVersionen
dc.description.abstract-translatedA new approach for evaluating Hellmann–Feynman forces within a non-local potential is introduced. Particularly, the case of Hellmann–Feynman theorem applied within density functional theory in combination with nonlocal ab-initio pseudopotentials, discretized by the finite-element method, is discussed in detail. The validity of the new approach is verified using test calculations on simple molecules and the convergence properties (w.r.t. the DFT loop) are analyzed. A comparison to other previously published approaches to Hellmann–Feynman forces calculations is shown to document that the new approach mitigates, for -dependent as well as for separable forms of nonlocal pseudopotentials, the efficiency and/or accuracy problems arising in the methods published so far.en
dc.subject.translatedHellmann–Feynman forcesen
dc.subject.translatedSeparable pseudopotentialsen
dc.subject.translatedDensity functional theoryen
dc.subject.translatedConvergence Real-spaceen
dc.subject.translatedFinite element methoden
dc.identifier.doi10.1016/j.cpc.2019.107034
dc.type.statusPeer-revieweden
dc.identifier.document-number528001100003
dc.identifier.obd43929649
dc.project.IDGA17-12925S/Pevnost materiálů a strojních součástí na bázi železa: Víceškálový přístupcs
dc.project.IDGA17-14840S/Elektronová struktura lanthanoidy dopovaných materiálů pro luminoforem transformované bílé elektroluminiscenční diodycs
dc.project.IDEF15_003/0000358/Výpočetní a experimentální design pokročilých materiálů s novými funkcionalitamics
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