All-electron full-potential implementation of real-time TDDFT in exciting
dc.contributor.author | Pela, Ronaldo | |
dc.contributor.author | Draxl, Claudia | |
dc.date.accessioned | 2022-03-10T12:35:18Z | |
dc.date.available | 2022-03-10T12:35:18Z | |
dc.date.issued | 2021-07-09 | none |
dc.date.updated | 2022-01-28T09:57:49Z | |
dc.identifier.uri | http://edoc.hu-berlin.de/18452/24922 | |
dc.description.abstract | Linearized 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.sponsorship | Deutsche Forschungsgemeinschafthttps://doi.org/10.13039/501100001659 | |
dc.language.iso | eng | none |
dc.publisher | Humboldt-Universität zu Berlin | |
dc.rights | (CC BY 4.0) Attribution 4.0 International | ger |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
dc.subject | time-dependent density functional theory | eng |
dc.subject | pump–probe spectroscopy | eng |
dc.subject | third harmonic generation | eng |
dc.subject | dynamic behavior of excitations | eng |
dc.subject.ddc | 530 Physik | none |
dc.title | All-electron full-potential implementation of real-time TDDFT in exciting | none |
dc.type | article | |
dc.identifier.urn | urn:nbn:de:kobv:11-110-18452/24922-0 | |
dc.identifier.doi | http://dx.doi.org/10.18452/24267 | |
dc.type.version | publishedVersion | none |
local.edoc.pages | 19 | none |
local.edoc.type-name | Zeitschriftenartikel | |
local.edoc.container-type | periodical | |
local.edoc.container-type-name | Zeitschrift | |
dc.description.version | Peer Reviewed | none |
dc.identifier.eissn | 2516-1075 | |
dcterms.bibliographicCitation.doi | 10.1088/2516-1075/ac0c26 | none |
dcterms.bibliographicCitation.journaltitle | Electronic structure | none |
dcterms.bibliographicCitation.volume | 3 | none |
dcterms.bibliographicCitation.issue | 3 | none |
dcterms.bibliographicCitation.articlenumber | 037001 | none |
dcterms.bibliographicCitation.originalpublishername | IOP Publishing Ltd. | none |
dcterms.bibliographicCitation.originalpublisherplace | Philadelphia, PA | none |
bua.department | Mathematisch-Naturwissenschaftliche Fakultät | none |