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Titolo: Ab initio correlation corrections to the HartreeFock quasi bandstructureof periodic systems employing Wanniertype orbitals
Autore: Albrecht, M; Reinhardt, P; Malrieu, JP;
 Indirizzi:
 Univ Toulouse 3, Lab Phys Quant Theor, IRSAMC, F31062 Toulouse, France Univ Toulouse 3 Toulouse France F31062 IRSAMC, F31062 Toulouse, France Max Planck Inst Phys Komplexer Syst, D01087 Dresden, Germany Max Planck Inst Phys Komplexer Syst Dresden Germany D01087 den, Germany
 Titolo Testata:
 THEORETICAL CHEMISTRY ACCOUNTS
fascicolo: 14,
volume: 100,
anno: 1998,
pagine: 241  252
 SICI:
 1432881X(199812)100:14<241:AICCTT>2.0.ZU;2Q
 Fonte:
 ISI
 Lingua:
 ENG
 Soggetto:
 BODY PERTURBATIONTHEORY; GROUNDSTATE PROPERTIES; COUPLEDCLUSTER THEORY; ELECTRONICSTRUCTURE CALCULATIONS; GROUPIV SEMICONDUCTORS; IIIV 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, F31062 Univ Toulouse 3 118 Route Narbonne Toulouse France F31062 62



 Citazione:
 M. Albrecht et al., "Ab initio correlation corrections to the HartreeFock quasi bandstructureof periodic systems employing Wanniertype orbitals", THEOR CH AC, 100(14), 1998, pp. 241252
Abstract
A sizeconsistent 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 HartreeFock scheme which directly yields local orbitals without any a posteriori localization step. The use of local orbitals implies nonzero offdiagonal 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 thirdorder localization diagrams included. In addition, the summation of certain classes of diagrams up to infinite order in the offdiagonal Fock elements as well as the EpsteinNesbet partitioning of the full Hamiltonian are discussed. The problem of intruder states, frequently encounteredin manybody 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 doublezeta basis; however, the theory presented here straightforwardly carries over to infinite periodic systems.
ASDD Area Sistemi Dipartimentali e Documentali, Università di Bologna, Catalogo delle riviste ed altri periodici
Documento generato il 25/11/20 alle ore 07:21:59