Functional dependence of core-excitation energies

Journal of Chemical Physics 121 巻 21 号 10339-10345 頁 2004-12-01 発行
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タイトル ( eng )
Functional dependence of core-excitation energies
作成者
Pettersson Lars G. M.
収録物名
Journal of Chemical Physics
121
21
開始ページ 10339
終了ページ 10345
抄録
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.
NDC分類
化学 [ 430 ]
言語
英語
資源タイプ 学術雑誌論文
出版者
American Institute of Physics
発行日 2004-12-01
権利情報
Copyright (c) 2004 American Institute of Physics.
出版タイプ Version of Record(出版社版。早期公開を含む)
アクセス権 オープンアクセス
収録物識別子
[ISSN] 0021-9606
[DOI] 10.1063/1.1809610
[NCID] AA00694991
[DOI] http://dx.doi.org/10.1063/1.1809610