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Advances in the \sc ocean}-3 spectroscopy package

Published

Author(s)

John Vinson

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

Citation

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 March 3, 2024)
Created May 18, 2022, Updated November 29, 2022