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- W4281781362 abstract "The OCEAN code for calculating valence- and core-level spectra using the Bethe-Salpeter equation is briefly reviewed. OCEAN is capable of calculating optical absorption, 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. OCEAN is built on top of a plane-wave, pseudopotential, density-functional theory foundation, and calculations are shown for systems ranging in size up to 7 nm3." @default.
- W4281781362 created "2022-06-13" @default.
- W4281781362 creator A5053179503 @default.
- W4281781362 date "2022-01-01" @default.
- W4281781362 modified "2023-10-18" @default.
- W4281781362 title "Advances in the <scp>ocean</scp>-3 spectroscopy package" @default.
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- W4281781362 doi "https://doi.org/10.1039/d2cp01030e" @default.
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