Brillouin-Wigner Expansions in Quantum Chemistry: Bloch-Like and Lippmann-Schwinger-Like Equations
Identifieur interne : 001731 ( Main/Exploration ); précédent : 001730; suivant : 001732Brillouin-Wigner Expansions in Quantum Chemistry: Bloch-Like and Lippmann-Schwinger-Like Equations
Auteurs : S. Wilson [Royaume-Uni] ; I. Huba [Slovaquie] ; P. Mach [Slovaquie] ; J. Pittner [République tchèque] ; P. Rsky [République tchèque]Source :
- Progress in Theoretical Chemistry and Physics [ 1567-7354 ]
Abstract
Abstract: Some recent progress on the application of Brillouin-Wigner expansions in quantum chemistry is reviewed. Brillouin-Wigner perturbation theory is used to obtain both a Bloeh-like equation and a Lippmann-Schwinger-like 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-Schrodinger 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.
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DOI: 10.1007/978-94-017-0635-3_5
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Wilson</name><affiliation wicri:level="2"><country>Royaume-Uni</country><placeName><region type="country">Angleterre</region></placeName><wicri:cityArea>Rutherford Appleton Laboratory, OX14 1TF, Chilton, Oxfordshire</wicri:cityArea></affiliation></author><author><name sortKey="Huba, I" sort="Huba, I" uniqKey="Huba I" first="I." last="Huba">I. Huba</name><affiliation wicri:level="1"><country xml:lang="fr">Slovaquie</country><wicri:regionArea>Department of Chemical Physics, Faculty of Mathematics and Physics, Comenius University, 842 15, Bratislava</wicri:regionArea><wicri:noRegion>Bratislava</wicri:noRegion></affiliation></author><author><name sortKey="Mach, P" sort="Mach, P" uniqKey="Mach P" first="P." last="Mach">P. 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Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Dolejškova 3, 18223, Prague 8</wicri:regionArea><placeName><settlement type="city">Prague</settlement><region type="région" nuts="2">Bohême centrale</region></placeName></affiliation></author></analytic><monogr></monogr><series><title level="s" type="main" xml:lang="en">Progress in Theoretical Chemistry and Physics</title><idno type="ISSN">1567-7354</idno><idno type="eISSN">2215-0129</idno><idno type="ISSN">1567-7354</idno></series></biblStruct></sourceDesc><seriesStmt><idno type="ISSN">1567-7354</idno></seriesStmt></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Abstract: Some recent progress on the application of Brillouin-Wigner expansions in quantum chemistry is reviewed. Brillouin-Wigner perturbation theory is used to obtain both a Bloeh-like equation and a Lippmann-Schwinger-like 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-Schrodinger 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.</div></front></TEI><affiliations><list><country><li>Royaume-Uni</li><li>République tchèque</li><li>Slovaquie</li></country><region><li>Angleterre</li><li>Bohême centrale</li></region><settlement><li>Prague</li></settlement></list><tree><country name="Royaume-Uni"><region name="Angleterre"><name sortKey="Wilson, S" sort="Wilson, S" uniqKey="Wilson S" first="S." last="Wilson">S. Wilson</name></region></country><country name="Slovaquie"><noRegion><name sortKey="Huba, I" sort="Huba, I" uniqKey="Huba I" first="I." last="Huba">I. Huba</name></noRegion><name sortKey="Mach, P" sort="Mach, P" uniqKey="Mach P" first="P." last="Mach">P. Mach</name></country><country name="République tchèque"><region name="Bohême centrale"><name sortKey="Pittner, J" sort="Pittner, J" uniqKey="Pittner J" first="J." last="Pittner">J. Pittner</name></region><name sortKey=" Rsky, P" sort=" Rsky, P" uniqKey=" Rsky P" first="P." last=" Rsky">P. 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