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Titolo:
Ab initio correlation corrections to the Hartree-Fock quasi band-structureof periodic systems employing Wannier-type orbitals
Autore:
Albrecht, M; Reinhardt, P; Malrieu, JP;
Indirizzi:
Univ Toulouse 3, Lab Phys Quant Theor, IRSAMC, F-31062 Toulouse, France Univ Toulouse 3 Toulouse France F-31062 IRSAMC, F-31062 Toulouse, France Max Planck Inst Phys Komplexer Syst, D-01087 Dresden, Germany Max Planck Inst Phys Komplexer Syst Dresden Germany D-01087 den, Germany
Titolo Testata:
THEORETICAL CHEMISTRY ACCOUNTS
fascicolo: 1-4, volume: 100, anno: 1998,
pagine: 241 - 252
SICI:
1432-881X(199812)100:1-4<241:AICCTT>2.0.ZU;2-Q
Fonte:
ISI
Lingua:
ENG
Soggetto:
BODY PERTURBATION-THEORY; GROUND-STATE PROPERTIES; COUPLED-CLUSTER THEORY; ELECTRONIC-STRUCTURE CALCULATIONS; GROUP-IV SEMICONDUCTORS; III-V SEMICONDUCTORS; LOCALIZED ORBITALS; CORRELATION ENERGIES; COHESIVE PROPERTIES; EXTENDED SYSTEMS;
Keywords:
band structures; perturbation theory; Bloch Hamiltonians; localized orbitals; intruder states;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
53
Recensione:
Indirizzi per estratti:
Indirizzo: Albrecht, M UnivToulouse, 3, Lab Phys Quant Theor, IRSAMC, 118 Route Narbonne, F-31062 Univ Toulouse 3 118 Route Narbonne Toulouse France F-31062 62
Citazione:
M. Albrecht et al., "Ab initio correlation corrections to the Hartree-Fock quasi band-structureof periodic systems employing Wannier-type orbitals", THEOR CH AC, 100(1-4), 1998, pp. 241-252

Abstract

A size-consistent ab initio formalism to calculate correlation correctionsto 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 nonzero 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 effectiveBloch 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 encounteredin many-body perturbation theory, is dealt with by employing the theory ofintermediate Hamiltonians. As model systems we have chosen cyclic periodicstructures up to an oligoethylene ring in double-zeta basis; however, the theory presented here straightforwardly carries over to infinite periodic systems.

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Documento generato il 25/11/20 alle ore 07:21:59