Berkeley XAS

By Keith Gilmore1; Benjamin Han1; David Prendergast2

1. University of California, Berkeley 2. Lawrence Berkeley National Lab

Calculate core level x-ray absorption spectra for molecules and crystals

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Archive Version 1.0
Published on 03 May 2012 All versions

doi:10.4231/D3XK84P8W cite this

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Abstract

The Berkeley XAS tool is suitable for the calculation of K-edge spectra of molecular systems. Tool overview available at https://docs.google.com/present/edit?id=0AWZVKNsRXgTbZGdwMzZreGZfMTRjZDdqMzgyZw (outdated) Berkeley XAS currently has support for the following atomic species: H, C, N, O Experimental data taken from the Hitchcock Group's Core Excitation Database: http://unicorn.mcmaster.ca/corex/cedb-title.html

Cite this work

Researchers should cite this work as follows:

  • Keith Gilmore, Benjamin Han, David Prendergast (2016), "Berkeley XAS," https://nanohub.org/resources/xas. (DOI: 10.4231/D3XK84P8W).

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Tags

  1. electronic structure
  2. electronic structure calculations
  3. X-Ray Absorption Spectroscopy