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 June 2, 2023)
Official websites use .gov
A .gov website belongs to an official government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.
Advances in the \sc ocean}-3 spectroscopy package
Published
Author(s)
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
Pub Type
Journals
Download Paper
Citation
Created May 18, 2022, Updated November 29, 2022