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The extended Koopmans' theorem Fock operator
Authors:J Mauricio O Matos  Orville W Day
Abstract:By expanding the wave function of a system of N particles in terms of products of functions of one and (N-1) particles, the one-particle, nonlocal operator F?EKT (extended Koopmans' theorem) is determined. It is shown that although this operator is nonhermitian, its eigenvalues and eigenfunctions represent the ionization energies and occupied orbitals, respectively. The eigenfunctions of F?EKT are the one-particle functions that enter into the expansion of the wave function of the system as partners of the (N-1)-particle wave functions. The eingenvalues are also one-particle energies that, multipled by the orbital occupancy probalities, enter the expression for the total N-particle energy of the system.
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