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231223s2007 xx ||||| 00| ||eng c |
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|a DE-627
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|a eng
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|a Imamura, Yutaka
|e verfasserin
|4 aut
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|a Description of core excitations by time-dependent density functional theory with local density approximation, generalized gradient approximation, meta-generalized gradient approximation, and hybrid functionals
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|c 2007
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|a Text
|b txt
|2 rdacontent
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|a ohne Hilfsmittel zu benutzen
|b n
|2 rdamedia
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|a Band
|b nc
|2 rdacarrier
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|a Date Completed 05.09.2007
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|a Date Revised 28.06.2007
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|a published: Print
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright 2007 Wiley Periodicals, Inc.
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|a Time-dependent density functional theory (TDDFT) is employed to investigate exchange-correlation-functional dependence of the vertical core-excitation energies of several molecules including H, C, N, O, and F atoms. For the local density approximation (LDA), generalized gradient approximation (GGA), and meta-GGA, the calculated X1s-->pi* excitation energies (X = C, N, O, and F) are severely underestimated by more than 13 eV. On the other hand, time-dependent Hartree-Fock (TDHF) overestimates the excitation energies by more than 6 eV. The hybrid functionals perform better than pure TDDFT because HF exchange remedies the underestimation of pure TDDFT. Among these hybrid functionals, the Becke-Half-and-Half-Lee-Yang-Parr (BHHLYP) functional including 50% HF exchange provides the smallest error for core excitations. We have also discovered the systematic trend that the deviations of TDHF and TDDFT with the LDA, GGA, and meta-GGA functionals show a strong atom-dependence. Namely, their deviations become larger for heavier atoms, while the hybrid functionals are significantly less atom-dependent
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|a Journal Article
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|a Otsuka, Takao
|e verfasserin
|4 aut
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|a Nakai, Hiromi
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 28(2007), 12 vom: 15. Sept., Seite 2067-74
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:28
|g year:2007
|g number:12
|g day:15
|g month:09
|g pages:2067-74
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|a AR
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|d 28
|j 2007
|e 12
|b 15
|c 09
|h 2067-74
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