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A Mathematical Discussion on Density and Shape Functions, Vector Semispaces and Related Questions |
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| Authors: | Patrick Bultinck Ramon Carbó-Dorca |
| Institution: | (1) Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281 (S-3), B-9000 Gent, Belgium;(2) Institute of Computational Chemistry, University of Girona, Campus Montilivi, 17071 Girona, Catalonia, Spain |
| Abstract: | Density and shape functions are studied from the point of view of vector semispace structure and properties. Useful characteristics based on the shell structure of vector semispaces are used to analyze some properties of both functions. Fukui functions and quantum similarity indices are also studied when basic applications of the theory are discussed. Construction of approximate density functions and pseudo wave functions is also outlined. Finally, the original DFT variational theorem is reformulated within the frame of the shape function. |
| Keywords: | Density function shape function DFT quantum similarity vector semispaces space shell structure fukui functions convex sets Pseudo wave functions variational DFT theorem |
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