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New generalized gradient approximation functionals

✍ Scribed by Boese, A. Daniel; Doltsinis, Nikos L.; Handy, Nicholas C.; Sprik, Michiel

Book ID
120168009
Publisher
American Institute of Physics
Year
2000
Tongue
English
Weight
403 KB
Volume
112
Category
Article
ISSN
0021-9606

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✍ Yutaka Imamura; Takao Otsuka; Hiromi Nakai 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 143 KB 👁 1 views

## Abstract 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 approxi