TY - JOUR
AU1 - Albrecht, Martin
AU2 - Reinhardt, Peter
AU3 - Malrieu, Jean-Paul
AB -  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.
TI - Ab initio correlation corrections  to the Hartree-Fock quasi band-structure  of periodic systems employing Wannier-type orbitals
JF - Theoretical Chemistry Accounts
DO - 10.1007/s002140050385
DA - 1998-11-30
UR - https://www.deepdyve.com/lp/springer-journals/ab-initio-correlation-corrections-to-the-hartree-fock-quasi-band-g4nshPIC3a
SP - 241
EP - 252
VL - 100
IS - 4
DP - DeepDyve
ER -