Influence functionals: General methodology for subsystem calculations

Kurt Allinger, Mark A Ratner

Research output: Contribution to journalArticle

7 Citations (Scopus)

Abstract

Feynman path integrals offer a convenient and elegant tool for dealing with the statistical physics of quantum-mechanical systems. By using the Trotter product formula, one can evaluate directly the propagation of many-body quantum systems in imaginary time. The idea of an influence functional arises when one wishes to consider division of the physical system into a primary system and a bath. We present a general approach to the problem of constructing influence functionals, one that is capable of dealing both with Boltzmann baths (classical oscillators) and quantum baths of bosons or fermions. The fermion bath of special interest is generally a submanifold of the electronic state such as the bridge structure connecting chromophores or electron localization subunits which are common in problems of mixed valency and superexchange. The fermion bath is treated by a general rewriting of the influence phase S as a sum of an eigenvalue part SEV and a remainder, S0, that describes transitions. Reduction of the original Hamiltonian leads to a reduced Hamiltonian with effective off-diagonal matrix elements and influence functionals which can include memory effects. We present a general formalism for construction of influence functionals, and discuss particular applications to systems of interest, especially in electronic-structure problems. The following paper presents a variational technique for finding effective Hamiltonians.

Original languageEnglish
Pages (from-to)864-880
Number of pages17
JournalPhysical Review A
Volume39
Issue number2
DOIs
Publication statusPublished - 1989

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functionals
baths
methodology
fermions
bridges (structures)
chromophores
division
eigenvalues
bosons
oscillators
formalism
electronic structure
physics
propagation
products
electronics
electrons

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Atomic and Molecular Physics, and Optics

Cite this

Influence functionals : General methodology for subsystem calculations. / Allinger, Kurt; Ratner, Mark A.

In: Physical Review A, Vol. 39, No. 2, 1989, p. 864-880.

Research output: Contribution to journalArticle

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