@article {1703, title = {Localized and delocalized Is core-holes in DFT calculations}, journal = {Journal of Electron Spectroscopy and Related Phenomena}, volume = {159}, number = {1-3}, year = {2007}, note = {Chong, Delano P.}, month = {Jun}, pages = {94-96}, abstract = {In DFT calculations of core-electron binding energies (CEBEs), one can use either localized or delocalized core-holes. In this Communication, we compare those two approaches applied to 20 molecules. The results indicate that the functional PW86-PW91, which gives excellent CEBEs for localized core holes, fails badly in treating delocalized core holes. The failure is probably quite general for all GGA functionals. The conclusion is obvious: one must use the localized core-holes when one uses Delta E(PW86-PW91) prediction for K-shell CEBEs. (c) 2007 Elsevier B.V. All rights reserved.}, isbn = {0368-2048}, url = {://000248107900014}, author = {Chong, D. P.} }