A procedure for the calculation of molecular properties in the full quantum mechanical treatment is presented. We formulate the non-BornαOppenheimer density functional theory and propose its numerical scheme. We numerically calculate Ε½ . the energy, particle densities, interparticle distance, and hy
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Recent Progress in Density Functional Theory and Its Applications
β Scribed by Seong-Gon Kim; Sungho Kim; Jeffery Houze
- Publisher
- John Wiley and Sons
- Year
- 2007
- Weight
- 11 KB
- Volume
- 38
- Category
- Article
- ISSN
- 0931-7597
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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.