  A new method for predicting core level binding energies (CLBEs) is developed
by both localizing the core-level states and describing the screening effect.
CLBEs contain important information about the electronic structure, elemental
chemistry, and chemical environment of molecules and materials. Theoretical
study of CLBEs can provide insights for analyzing and interpreting the
experimental results obtained from the X-ray photoelectron spectroscopy, in
which the overlapping of signals is very common. The localization of core-level
holes is important for the theoretical calculation of CLBEs. Predicting CLBEs
from commonly used density functional approximations (DFAs) is challenging,
because conventional DFAs often produce delocalized core-level states,
especially when degenerate core-level states exist. In this work, we combine
the localization procedure from the localized orbital scaling correction method
and the curvature matrix generalized from the exact second-order correction
method that contains the screening effect, and the resulting approach can
accurately predict CLBEs from ground-state density functional calculations.
