Calculating core-level excitations and x-ray absorption spectra of medium-sized closed-shell molecules with the algebraic-diagrammatic construction scheme for the polarization propagator
Core-level excitations are generated by absorption of high-energy radiation such as X-rays. To describe these energetically high-lying excited states theoretically, we have implemented a variant of the algebraic-diagrammatic construction scheme of second-order ADC(2) by applying the core-valence sep...
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| Main Authors: | , , |
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| Format: | Article (Journal) |
| Language: | English |
| Published: |
7 August 2014
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| In: |
Journal of computational chemistry
Year: 2014, Volume: 35, Issue: 26, Pages: 1900-1915 |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.23703 |
| Online Access: | Verlag, Volltext: http://dx.doi.org/10.1002/jcc.23703 Verlag, Volltext: http://onlinelibrary.wiley.com/doi/10.1002/jcc.23703/abstract 
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| Author Notes: | Jan Wenzel, Michael Wormit, and Andreas Dreuw |
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| 520 | |a Core-level excitations are generated by absorption of high-energy radiation such as X-rays. To describe these energetically high-lying excited states theoretically, we have implemented a variant of the algebraic-diagrammatic construction scheme of second-order ADC(2) by applying the core-valence separation (CVS) approximation to the ADC(2) working equations. Besides excitation energies, the CVS-ADC(2) method also provides access to properties of core-excited states, thereby allowing for the calculation of X-ray absorption spectra. To demonstrate the potential of our implementation of CVS-ADC(2), we have chosen medium-sized molecules as examples that have either biological importance or find application in organic electronics. The calculated results of CVS-ADC(2) are compared with standard TD-DFT/B3LYP values and experimental data. In particular, the extended variant, CVS-ADC(2)-x, provides the most accurate results, and the agreement between the calculated values and experiment is remarkable. © 2014 Wiley Periodicals, Inc. | ||
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