Advances in the ocean-3 spectroscopy package

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.