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Perturbative spin–orbit couplings for the simulation of extended framework materials
Artikel
Vogt, Jan-Robert, Wilhelm, Jan
und Hehn, Anna-Sophia
(2025)
Perturbative spin–orbit couplings for the simulation of extended framework materials.
The Journal of Chemical Physics 162 (8), 082502.
DOI zum Zitieren dieses Dokuments: 10.5283/epub.80893
Zusammenfassung
A comprehensive description of photo-chemical processes in materials, comprising spin-forbidden processes such as intersystem crossing and phosphorescence, implies taking into account spin–orbit coupling. We present an efficient implementation of a perturbative spin–orbit coupling correction for the Tamm–Dancoff approximation of linear-response time-dependent density functional theory within a ...
A comprehensive description of photo-chemical processes in materials, comprising spin-forbidden processes such as intersystem crossing and phosphorescence, implies taking into account spin–orbit coupling. We present an efficient implementation of a perturbative spin–orbit coupling correction for the Tamm–Dancoff approximation of linear-response time-dependent density functional theory within a mixed Gaussian and plane wave framework relying on spin–orbit coupling corrected pseudopotentials. The implementation is validated for a benchmark set of small aromatic molecules, with mean errors in excitation energies and spin–orbit coupling matrix elements being in the range of 0.1–0.6 eV and 1.0–14.4 cm−1, respectively, in comparison with density functional theory and density functional theory multi-reference configuration interaction reference results. Computational timings are given for a bismuth-containing metal–organic framework.
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| Dokumentenart | Artikel | ||||
| Titel eines Journals oder einer Zeitschrift | The Journal of Chemical Physics | ||||
| Verlag | American Institute of Physics (AIP) Publishing | ||||
| Open Access Art | CC-Lizenz | ||||
| Band | 162 | ||||
| Nummer des Zeitschriftenheftes oder des Kapitels | 8 | ||||
| Seitenbereich | 082502 | ||||
| Datum | 25 Februar 2025 | ||||
| Veröffentlichungsdatum | 06 Okt 2026 12:41 | ||||
| Institutionen | Physik > Institut für Theoretische Physik > Lehrstuhl Ferdinand Evers Regensburg Center for Ultrafast Nanoscopy (RUN) | ||||
| Projekte |
Gefördert von:
Deutsche Forschungsgemeinschaft (DFG)
(503985532)
| ||||
| Identifikationsnummer |
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| Stichwörter / Keywords | Excitation energies, Spin-orbit interactions, Time dependent density functional theory, Linear response, Crystalline solids, Phosphorescence | ||||
| Dewey-Dezimal-Klassifikation | 500 Naturwissenschaften und Mathematik > 530 Physik | ||||
| Status | Veröffentlicht | ||||
| Begutachtet | Ja, diese Version wurde begutachtet | ||||
| An der Universität Regensburg entstanden | Zum Teil | ||||
| URN der UB Regensburg | urn:nbn:de:bvb:355-epub-808937 | ||||
| Dokumenten-ID | 80893 |
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