Vinson, J.
(2022),
Advances in the {\sc ocean}-3 spectroscopy package, Physical Chemistry Chemical Physics, [online], https://doi.org/10.1039/D2CP01030E, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=934313
(Accessed December 26, 2024)
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Advances in the \sc ocean}-3 spectroscopy package
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Abstract
The \sc ocean} code for calculating near-edge x-ray spectra using the Bethe-Salpeter equation is briefly reviewed. The code is capable of calculating UV/Vis, near-edge x-ray absorption or non-resonant scattering, and resonant inelastic x-ray scattering, requiring only the structure of the material as input. Improved default behavior and reduced input requirements are detailed as well as new capabilities, such as incorporation of final-state-dependent broadening, finite-temperature dependence, and flexibility in the density-functional theory exchange-correlation potentials. Calculations are shown for systems ranging in size up to 7nm$^3}$.Citation
Physical Chemistry Chemical Physics
Volume
24
Pub Type
Journals
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Created May 18, 2022, Updated November 29, 2022