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EnglishCore excited states are challenging to calculate, mainly because they are embedded in a manifold of highenergy valence-excited states. However, their locality makes their determination ideal for local correlation methods. In this paper, we demonstrate the performance of multilevel coupled cluster theory in computing core spectra both within the core−valence separated and the asymmetric Lanczos implementations of coupled cluster linear response theory. We also propose a visualization tool to analyze the excitations using the difference between the ground-state and excited-state electron densities.
| Titolo: | Near-Edge X-ray Absorption Fine Structure within Multilevel Coupled Cluster Theory |
| Autori: | |
| Data di pubblicazione: | 2016 |
| Rivista: | |
| Abstract: | Core excited states are challenging to calculate, mainly because they are embedded in a manifold of highenergy valence-excited states. However, their locality makes their determination ideal for local correlation methods. In this paper, we demonstrate the performance of multilevel coupled cluster theory in computing core spectra both within the core−valence separated and the asymmetric Lanczos implementations of coupled cluster linear response theory. We also propose a visualization tool to analyze the excitations using the difference between the ground-state and excited-state electron densities. |
| Handle: | http://hdl.handle.net/11368/2881254 |
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1021/acs.jctc.6b00216 |
| URL: | http://pubs.acs.org/journal/jctcce |
| Appare nelle tipologie: | 1.1 Articolo in Rivista |
File in questo prodotto:
| File | Descrizione | Tipologia | Licenza | |
|---|---|---|---|---|
| 2016_JCTC_Myhre_MLCC_NEXAFS.pdf | Articolo principale | Documento in Versione Editoriale | Digital Rights Management non definito | Administrator Richiedi una copia |
| ct6b00216_si_001.pdf | Supporting info | Altro materiale allegato | Digital Rights Management non definito | Administrator Richiedi una copia |
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