Unitary coupled-cluster approach for the calculation of core-excited states and x-ray absorption spectra
In this work, we present the core-valence separation (CVS) approximation applied to unitary coupled-cluster (UCC) theory for the calculation of core-excited states and the simulation of x-ray absorption spectroscopy (XAS). Excitation energies and oscillator strengths of small- to medium-sized organi...
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| Hauptverfasser: | , , , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
20 April 2021
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| In: |
The journal of chemical physics
Year: 2021, Jahrgang: 154, Heft: 15, Pages: 1-8 |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/5.0047134 |
| Online-Zugang: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1063/5.0047134 Verlag, lizenzpflichtig, Volltext: https://aip.scitation.org/doi/10.1063/5.0047134 
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| Verfasserangaben: | Sebastian M. Thielen, Manuel Hodecker, Julia Piazolo, Dirk R. Rehn, and Andreas Dreuw |
| Zusammenfassung: | In this work, we present the core-valence separation (CVS) approximation applied to unitary coupled-cluster (UCC) theory for the calculation of core-excited states and the simulation of x-ray absorption spectroscopy (XAS). Excitation energies and oscillator strengths of small- to medium-sized organic molecules have been computed using the second-order and extended second-order UCC schemes (CVS-UCC2 and CVS-UCC2-x) as well as the third-order scheme (CVS-UCC3). All results are compared to the corresponding algebraic-diagrammatic construction methods and experimental data. The agreement between CVS-UCC and experimental data demonstrates its potential as a new approach for the calculation of XAS. |
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| Beschreibung: | Gesehen am 20.05.2021 |
| Beschreibung: | Online Resource |
| ISSN: | 1089-7690 |
| DOI: | 10.1063/5.0047134 |