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doi:10.22028/D291-43993
Titel: | Finite-field Cholesky decomposed coupled-cluster techniques (ff-CD-CC): theory and application to pressure broadening of Mg by a He atmosphere and a strong magnetic field |
VerfasserIn: | Blaschke, Simon Kitsaras, Marios-Petros Stopkowicz, Stella |
Sprache: | Englisch |
Titel: | Physical Chemistry Chemical Physics |
Bandnummer: | 26 |
Heft: | 46 |
Seiten: | 28828-28848 |
Verlag/Plattform: | Royal Society of Chemistry |
Erscheinungsjahr: | 2024 |
DDC-Sachgruppe: | 500 Naturwissenschaften |
Dokumenttyp: | Journalartikel / Zeitschriftenartikel |
Abstract: | For the interpretation of spectra of magnetic stellar objects such as magnetic white dwarfs (WDs), highly accurate quantum chemical predictions for atoms and molecules in finite magnetic field are required. Especially the accurate description of electronically excited states and their properties requires established methods such as those from coupled-cluster (CC) theory. However, respective calculations are computationally challenging even for medium-sized systems. Cholesky decomposition (CD) techniques may be used to alleviate memory bottlenecks. In finite magnetic field computations, the latter are increased due to the reduction of permutational symmetry within the electron-repulsionintegrals (ERIs) as well as the need for complex-valued data types. CD enables a memory-efficient, approximate description of the ERIs with rigorous error control and thus the treatment of larger systems at the CC level becomes feasible. In order to treat molecules in a finite magnetic field, we present in this work the working equations of the left and right-hand side equations for finite field (ff)-EOM-CD-CCSD for various EOM flavours as well as for the approximate ff-EOM-CD-CC2 method. The methods are applied to the study of the modification of the spectral lines of a magnesium transition by a helium atmosphere that can be found on magnetic WD stars. |
DOI der Erstveröffentlichung: | 10.1039/D4CP03103B |
URL der Erstveröffentlichung: | https://doi.org/10.1039/D4CP03103B |
Link zu diesem Datensatz: | urn:nbn:de:bsz:291--ds-439935 hdl:20.500.11880/39365 http://dx.doi.org/10.22028/D291-43993 |
ISSN: | 1463-9084 1463-9076 |
Datum des Eintrags: | 13-Jan-2025 |
Bezeichnung des in Beziehung stehenden Objekts: | Supplementary information |
In Beziehung stehendes Objekt: | https://www.rsc.org/suppdata/d4/cp/d4cp03103b/d4cp03103b1.pdf |
Fakultät: | NT - Naturwissenschaftlich- Technische Fakultät |
Fachrichtung: | NT - Chemie |
Professur: | NT - Prof. Dr. Stella Stopkowicz |
Sammlung: | SciDok - Der Wissenschaftsserver der Universität des Saarlandes |
Dateien zu diesem Datensatz:
Datei | Beschreibung | Größe | Format | |
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d4cp03103b.pdf | 1,74 MB | Adobe PDF | Öffnen/Anzeigen |
Diese Ressource wurde unter folgender Copyright-Bestimmung veröffentlicht: Lizenz von Creative Commons