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Developments in excited-state density functional theory

✍ Scribed by Ranbir Singh; B.M. Deb

Book ID
108437578
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
350 KB
Volume
311
Category
Article
ISSN
0370-1573

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Density functional theory for a single excited state is presented using Kato's theorem and the concept of adiabatic connection. The degenerate case is also detailed. The optimized potential method is generalized. The generalized Krieger, Li, and Ε½ . Iafrate KLI approximation is derived.

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The exchange-correlation potential associated with excited-state density functional theory is studied numerically using accurate electron densities for ground and excited states of He, Be, Ne, Mg, and Ar. The long-range and short-range behaviors of this potential are discussed. First-excitation ener