Ab initio correlation corrections to the Hartree-Fock quasi band-structure of periodic systems employing Wannier-type orbitals |
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Authors: | Martin Albrecht Peter Reinhardt Jean-Paul Malrieu |
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Institution: | Université Paul Sabatier, Laboratoire de Physique Quantique Théorique, I. R. S. A. M. C., 118 Route de Narbonne, F-31062 Toulouse Cedex, France, FR
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Abstract: | A size-consistent ab initio formalism to calculate correlation corrections to ionization potentials as well as electron affinities
of periodic systems is presented. Our approach is based on a Hartree-Fock scheme which directly yields local orbitals without
any a posteriori localization step. The use of local orbitals implies non-zero off-diagonal matrix elements of the Fock operator,
which are treated as an additional perturbation and give rise to localization diagrams. Based on the obtained local orbitals,
an effective Bloch Hamiltonian is constructed to second order of perturbation theory with all third-order localization diagrams
included. In addition, the summation of certain classes of diagrams up to infinite order in the off-diagonal Fock elements
as well as the Epstein-Nesbet partitioning of the full Hamiltonian are discussed. The problem of intruder states, frequently
encountered in many-body perturbation theory, is dealt with by employing the theory of intermediate Hamiltonians. As model
systems we have chosen cyclic periodic structures up to an oligoethylene ring in double-zeta basis; however, the theory presented
here straightforwardly carries over to infinite periodic systems.
Received: 30 April 1998 / Accepted: 27 July 1998 / Published online: 7 October 1998 |
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Keywords: | : Band structures Perturbation theory Bloch Hamiltonians Localized orbitals Intruder states |
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