Shang-Peng Gao et al 2009 J. Phys.: Condens. Matter 21 104203 doi:10.1088/0953-8984/21/10/104203
Shang-Peng Gao1, Chris J Pickard2, Alexander Perlov3 and Victor Milman3
Show affiliationsA plane wave based method for the calculation of core-level spectra is presented. We provide details of the implementation of the method in the pseudopotential density functional code CASTEP, including technical issues concerning the calculations, and discuss the applicability and accuracy of the method. A number of examples are provided for comparing the results to both experiment and other density functional theory techniques.
78.70.Dm X-ray absorption spectra
Issue 10 (11 March 2009)
Received 15 September 2008, in final form 14 October 2008
Published 10 February 2009
Shang-Peng Gao et al 2009 J. Phys.: Condens. Matter 21 104203
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