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dc.contributor.authorPriyadarshy, S.en
dc.contributor.authorSkourtis, Spiros S.en
dc.contributor.authorRisser, S. M.en
dc.contributor.authorBeratan, David N.en
dc.creatorPriyadarshy, S.en
dc.creatorSkourtis, Spiros S.en
dc.creatorRisser, S. M.en
dc.creatorBeratan, David N.en
dc.date.accessioned2019-12-02T15:32:28Z
dc.date.available2019-12-02T15:32:28Z
dc.date.issued1996
dc.identifier.urihttp://gnosis.library.ucy.ac.cy/handle/7/59014
dc.description.abstractAn analysis of the partitioning (projection) technique is given with emphasis on non-orthogonal basis sets. The general expression for the effective Hamiltonian obtained via Löwdin partitioning of the Schrödinger equation is discussed in the context of semi-empirical theories and electron transfer matrix elements. Numerous pitfalls in calculations of matrix elements are pointed out. More importantly, it is shown that contrary to the case of an orthogonal basis, for a non-orthogonal basis Löwdin partitioning of the Schrödinger equation and partitioning of the Green function equation are not equivalent. The latter method provides a more general prescription for deriving effective Hamiltonians. Such Hamiltonians reproduce the full propagation in the partitioned subspace. © 1996 American Institute of Physics.en
dc.sourceJournal of Chemical Physicsen
dc.source.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-0000707810&partnerID=40&md5=01f814e644e1bf8f8524c9778f6d03c2
dc.titleBridge-mediated electronic interactions: Differences between Hamiltonian and Green function partitioning in a non-orthogonal basisen
dc.typeinfo:eu-repo/semantics/article
dc.description.volume104
dc.description.issue23
dc.description.startingpage9473
dc.description.endingpage9481
dc.author.facultyΣχολή Θετικών και Εφαρμοσμένων Επιστημών / Faculty of Pure and Applied Sciences
dc.author.departmentΤμήμα Φυσικής / Department of Physics
dc.type.uhtypeArticleen
dc.description.notes<p>Cited By :93</p>en
dc.source.abbreviationJ.Chem.Phys.en
dc.contributor.orcidSkourtis, Spiros S. [0000-0002-5834-248X]
dc.gnosis.orcid0000-0002-5834-248X


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