Počet záznamů: 1  

Advances Topics in Theoretical Chemical Physics

  1. 1.
    0181837 - UFCH-W 20030281 RIV NL eng M - Část monografie knihy
    Wilson, S. - Hubač, I. - Mach, P. - Pittner, Jiří - Čársky, Petr
    Brillouin-Wigner Expansions in Quantum Chemistry: Bloch-Like and Lippmann-Schwinger-Like Equations.
    1-4020-1564-X. In: Advances Topics in Theoretical Chemical Physics. Dordrecht: Kluwer Academic, 2003 - (Maruani, J.; Lefebvre, R.; Brändas, E.), s. 71-117. Progress in Theoretical Chemistry and Physics., 12
    Grant CEP: GA MŠMT OC D23.001; GA AV ČR IAA4040108
    Výzkumný záměr: CEZ:AV0Z4040901
    Klíčová slova: ab initio calculations * multireference coupled cluster * Brillouin-Wigner expansions
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie

    Some recent progress on the application of Brillouin-Wigner expansions in quantum chemistry is reviewed. Brillouin-Wigner perturbation theory is used to obtained both a Bloch-type equation and a Lippmann-Schwinger-type equation in Brillouin-Wigner form. Both the single reference and the multireference formulation of the expansion are considered. The Bloch-like equation together with the Lippmann-Schwinger-like equation can be used to derive a Brillouin-Wigner coupled cluster (BWCC) expansion whilst the Lippmann-Schwinger-like equation can be used twice to cast the configuration interaction expansion in Brillouin-Wigner form (BWCI). By exploiting an identity relating the Brillouin-Wigner denominator to the Rayleigh-Schrödinger denominator, a posteriori corrections to the multireference Brillouin-Wigner coupled cluster theory and to the limited multireference configuration method are defined. A brief survey of applications is made.
    Trvalý link: http://hdl.handle.net/11104/0078352

     
     

Počet záznamů: 1  

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