Počet záznamů: 1
Continuous Transition between Brillouin-Wigner and Rayleigh-Schrödinger Perturbation Theory, Generalized Bloch Equation, and Hilbert Space Multireference Coupled Cluster
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SYSNO ASEP 0181655 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Ostatní články Název Continuous Transition between Brillouin-Wigner and Rayleigh-Schrödinger Perturbation Theory, Generalized Bloch Equation, and Hilbert Space Multireference Coupled Cluster Tvůrce(i) Pittner, Jiří (UFCH-W) RID, ORCID Zdroj.dok. Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
Roč. 118, č. 24 (2003), s. 10876-10889Poč.str. 14 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova continuous transition ; Brillouin-Wigner ; Rayleigh-Schrödinger Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP OC D23.001 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy GA203/99/D009 GA ČR - Grantová agentura ČR IAA4040108 GA AV ČR - Akademie věd CEZ AV0Z4040901 - UFCH-W Anotace A continuous transition between the Rayleigh-Schrödinger and Brilouin-Wigner perturbation theories is constructed and the Bloch equation for the corresponding wave operator is derived. Subsequently it is applied to the Hilbert space multireference coupled cluster theory and used to investigate relationships between several versions of multireference coupled cluster methods. Finally based on those continuous transitions, new size extensivity corrections for the Brillouin-Wigner coupled cluster method are suggested. Numerical tests of size-extensivity and separability of a supermolecule to closed- and open-shell fragments are also presented. Equivalence of some of the multireference coupled cluster methods with single and double excitations to full configuration interaction for two-electron systems is investigated, both theoretically and numerically. Pracoviště Ústav fyzikální chemie J.Heyrovského Kontakt Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Rok sběru 2004
Počet záznamů: 1