Density Functional Calculation of X-Ray Absorption Spectra within the Core Hole Approximation: An Implementation in NWChem
Density functional theory is used to calculate the core excitation spectra of titanium structures. Specifically, the core-hole approximation is used. In this scenario, the excitation energies of core electrons are calculated using the approximation that the core energy level be frozen throughout the...
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| Format: | Others |
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Trace: Tennessee Research and Creative Exchange
2010
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| Online Access: | http://trace.tennessee.edu/utk_graddiss/767 |