Article ID Journal Published Year Pages File Type
5417007 Journal of Molecular Structure: THEOCHEM 2010 4 Pages PDF
Abstract
Using finite basis sets, it is shown how to construct a local Hamiltonian, such that one of its infinitely many degenerate eigenfunctions is the ground-state full configuration interaction (FCI) wave function in that basis set. Formally, the local potential of this Hamiltonian is the optimized effective potential and the exact Kohn-Sham potential at the same time, because the FCI wave function yields the exact ground-state density and energy. It is not the aim of this paper to provide a new algorithm for obtaining FCI wave functions. A new potential is the goal.
Related Topics
Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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