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2021-07-09Zeitschriftenartikel DOI: 10.18452/24267
All-electron full-potential implementation of real-time TDDFT in exciting
dc.contributor.authorPela, Ronaldo
dc.contributor.authorDraxl, Claudia
dc.date.accessioned2022-03-10T12:35:18Z
dc.date.available2022-03-10T12:35:18Z
dc.date.issued2021-07-09none
dc.date.updated2022-01-28T09:57:49Z
dc.identifier.urihttp://edoc.hu-berlin.de/18452/24922
dc.description.abstractLinearized augmented planewaves combined with local-orbitals (LAPW + lo) are arguably the most precise basis set to represent Kohn–Sham states. When employed within real-time time-dependent density functional theory (RT-TDDFT), they promise ultimate precision achievable for exploring the evolution of electronic excitations. In this work, we present an implementation of RT-TDDFT in the full-potential LAPW + lo code exciting. We benchmark our results against those obtained by linear-response TDDFT with exciting and by RT-TDDFT calculations with the Octopus code, finding a satisfactory level of agreement. To illustrate possible applications of our implementation, we have chosen three examples: the dynamic behavior of excitations in MoS2 induced by a laser pulse, the third harmonic generation in silicon, and a pump–probe experiment in diamond. Besides, we provide further benchmark results.eng
dc.description.sponsorshipDeutsche Forschungsgemeinschafthttps://doi.org/10.13039/501100001659
dc.language.isoengnone
dc.publisherHumboldt-Universität zu Berlin
dc.rights(CC BY 4.0) Attribution 4.0 Internationalger
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.subjecttime-dependent density functional theoryeng
dc.subjectpump–probe spectroscopyeng
dc.subjectthird harmonic generationeng
dc.subjectdynamic behavior of excitationseng
dc.subject.ddc530 Physiknone
dc.titleAll-electron full-potential implementation of real-time TDDFT in excitingnone
dc.typearticle
dc.identifier.urnurn:nbn:de:kobv:11-110-18452/24922-0
dc.identifier.doihttp://dx.doi.org/10.18452/24267
dc.type.versionpublishedVersionnone
local.edoc.pages19none
local.edoc.type-nameZeitschriftenartikel
local.edoc.container-typeperiodical
local.edoc.container-type-nameZeitschrift
dc.description.versionPeer Reviewednone
dc.identifier.eissn2516-1075
dcterms.bibliographicCitation.doi10.1088/2516-1075/ac0c26none
dcterms.bibliographicCitation.journaltitleElectronic structurenone
dcterms.bibliographicCitation.volume3none
dcterms.bibliographicCitation.issue3none
dcterms.bibliographicCitation.articlenumber037001none
dcterms.bibliographicCitation.originalpublishernameIOP Publishing Ltd.none
dcterms.bibliographicCitation.originalpublisherplacePhiladelphia, PAnone
bua.departmentMathematisch-Naturwissenschaftliche Fakultätnone

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