DOI: 10.1063/1.1809610. Functional dependence of core-excitation energies

Functional dependence of core-excitation energies

10.1063/1.1809610

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

We examine in depth the functional dependence of computed core-electron binding and excitation energies based on a total-energy difference approach within Kohn-Sham density functional theory. Twenty-seven functional combinations were studied using a database of reliable experimental data on 18 molecules. The computed core-electron binding energies are largely dependent on the choice of exchange functional. The term value of the first resonant excited state and energy differences between the lowest core-excited states are, however, quite insensitive to the choice of functionals since the errors due to the core-region cancel out. Using these results we define a different exchange functional, which mixes two functionals designed by Perdew and Wang (PD86 and PD91), with the best results for both excitation and binding energies obtained for a mixing ratio 60:40 between these. We also reexamine the relativistic corrections for inner-shell excitations.

Bibliography

Takahashi, O., & Pettersson, L. G. M. (2004). Functional dependence of core-excitation energies. The Journal of Chemical Physics, 121(21), 10339â10345.

Authors 2

Osamu Takahashi (first)
Lars G. M. Pettersson (additional)

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Dates

Type	When
Created	20 years, 9 months ago (Nov. 15, 2004, 7:03 p.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 11:18 p.m.)
Indexed	3 weeks, 6 days ago (Aug. 6, 2025, 9:13 a.m.)
Issued	20 years, 9 months ago (Dec. 1, 2004)
Published	20 years, 9 months ago (Dec. 1, 2004)
Published Print	20 years, 9 months ago (Dec. 1, 2004)

Funders 0

None

BibTeX

@article{Takahashi_2004, title={Functional dependence of core-excitation energies}, volume={121}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1809610}, DOI={10.1063/1.1809610}, number={21}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Takahashi, Osamu and Pettersson, Lars G. M.}, year={2004}, month=dec, pages={10339–10345} }

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