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Advances in the \sc ocean}-3 spectroscopy package



John Vinson


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$^3}$.
Physical Chemistry Chemical Physics


Vinson, J. (2022), Advances in the {\sc ocean}-3 spectroscopy package, Physical Chemistry Chemical Physics, [online],, (Accessed March 3, 2024)
Created May 18, 2022, Updated November 29, 2022