Offset-corrected $\Delta$-Kohn-Sham scheme for the prediction of X-ray photoelectron spectra of molecules and solids

TL;DR

This paper introduces an offset-corrected $ riangle$KS scheme within density functional theory to accurately predict X-ray photoelectron spectra for molecules and solids, improving the reliability of binding energy calculations.

Contribution

The study develops a transferable offset correction for $ riangle$KS calculations, enabling precise prediction of core electron binding energies across diverse materials.

Findings

Accurate prediction of absolute binding energies for molecules and solids.

Transferable offsets depend on core level and atomic species.

Demonstrated effectiveness on molecules, metals, and insulators.

Abstract

Absolute binding energies of core electrons in molecules and bulk materials can be efficiently calculated by spin paired density-function theory employing a $\Delta$ Kohn-Sham ($\Delta$KS) scheme corrected by offsets that are highly transferable. These offsets depend on core level and atomic species and can be determined by comparing $\Delta$KS energies to experimental molecular X-ray photoelectron spectra. We demonstrate the correct prediction of absolute and relative binding energies on a wide range of molecules, metals and insulators.