期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 11, 期 2, 页码 646-654出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct500943m
关键词
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资金
- Louisiana Board of Regents Research Competitiveness Subprogram [LEQSF(2014-17)-RD-A-03]
- Louisiana State University (LSU) Office of Research and Economic Development
- National Science Foundation under the NSF EPSCoR [EPS-1003897]
- Louisiana Board of Regents
- DOW Chemical Company
- Louisiana Board of Reagents
- LSU Chancellor's Future Leaders in Research program
- EPSCoR
- Office Of The Director [1003897] Funding Source: National Science Foundation
Non-Hermitian real-time time-dependent density functional theory was used to compute the Si L-edge X-ray absorption spectrum of a-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 similar 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.
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