Issue 21, 2022

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.

Graphical abstract: Advances in the ocean-3 spectroscopy package

Article information

Article type
Perspective
Submitted
02 mar 2022
Accepted
07 may 2022
First published
18 may 2022

Phys. Chem. Chem. Phys., 2022,24, 12787-12803

Author version available

Advances in the OCEAN-3 spectroscopy package

J. Vinson, Phys. Chem. Chem. Phys., 2022, 24, 12787 DOI: 10.1039/D2CP01030E

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