title: Core-level spectroscopy calculation and the plane wave pseudopotential method.
abstract: A 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.
authors.affiliation: Department of Materials Science, Fudan University, Shanghai 200433, People's Republic of China.
authors.forename: Shang-Peng
authors.initials: SP
authors.lastname: Gao
authors.forename: Chris J
authors.initials: CJ
authors.lastname: Pickard
authors.forename: Alexander
authors.initials: A
authors.lastname: Perlov
authors.forename: Victor
authors.initials: V
authors.lastname: Milman