2009•Journal of Physics Condensed MatterOpen access

Core-level spectroscopy calculation and the plane wave pseudopotential method

Shang‐Peng Gao, Chris J. Pickard, A. Ya. Perlov, Victor Milman

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.

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Key concepts: CASTEP, Pseudopotential, Core (optical fiber), Density functional theory, Plane wave, Computational physics, Plane (geometry), Spectroscopy