X-ray absorption in insulators with non-hermitian real-time time-dependent density functional theory
Journal of Chemical Theory and Computation, ISSN: 1549-9626, Vol: 11, Issue: 2, Page: 646-654
2015
- 43Citations
- 83Usage
- 33Captures
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Example: if you select the 1-year option for an article published in 2019 and a metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019. If you select the 3-year option for the same article published in 2019 and the metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019, 2018 and 2017.
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Metrics Details
- Citations43
- Citation Indexes43
- 43
- CrossRef34
- Usage83
- Downloads80
- Abstract Views3
- Captures33
- Readers33
- 33
Article Description
Non-Hermitian real-time time-dependent density functional theory was used to compute the Si L-edge X-ray absorption spectrum of α-quartz using an embedded finite cluster model and atom-centered basis sets. Using tuned range-separated functionals and molecular orbital-based imaginary absorbing potentials, the excited states spanning the pre-edge to ∼20 eV above the ionization edge were obtained in good agreement with experimental data. This approach is generalizable to TDDFT studies of core-level spectroscopy and dynamics in a wide range of materials.
Bibliographic Details
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=84922618693&origin=inward; http://dx.doi.org/10.1021/ct500943m; http://www.ncbi.nlm.nih.gov/pubmed/26579600; https://pubs.acs.org/doi/10.1021/ct500943m; https://repository.lsu.edu/chemistry_pubs/716; https://repository.lsu.edu/cgi/viewcontent.cgi?article=1716&context=chemistry_pubs; https://digitalcommons.lsu.edu/chemistry_pubs/716; https://digitalcommons.lsu.edu/cgi/viewcontent.cgi?article=1716&context=chemistry_pubs; http://pubs.acs.org/doi/abs/10.1021/ct500943m
American Chemical Society (ACS)
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