2012
DOI: 10.1103/physrevb.86.115403
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Effective field theory of interactingπelectrons

Abstract: We develop a π-electron effective field theory (π-EFT) wherein the two-body Hamiltonian for a π-electron system is expressed in terms of three effective parameters: the π-orbital quadrupole moment, the on-site repulsion, and a dielectric constant. As a first application of this π-EFT, we develop a model of screening in molecular junctions based on image multipole moments, and use this to investigate the reduction of the HOMO-LUMO gap of benzene. Beyond this, we also use π-EFT to calculate the differential cond… Show more

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Cited by 13 publications
(26 citation statements)
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“…After coarse graining, our free-system Hamiltonian H 0 is composed of three terms: the molecular Hamiltonian, quantum plasmon modes, and their couplings. The Hamiltonian of each term is given by respectively, where is the one-body portion of the molecular Hamiltonian, which may be renormalized by classical electrostatic 44 (e.g. image charge) or vibrational effects induced by the electrodes; U is the Coulomb integral, annihilates a (renormalized) phonon in mode l with energy ; λ is the electron-phonon coupling; and annihilates a plasmon in mode j with energy .…”
Section: Theoretical Modelmentioning
confidence: 99%
See 1 more Smart Citation
“…After coarse graining, our free-system Hamiltonian H 0 is composed of three terms: the molecular Hamiltonian, quantum plasmon modes, and their couplings. The Hamiltonian of each term is given by respectively, where is the one-body portion of the molecular Hamiltonian, which may be renormalized by classical electrostatic 44 (e.g. image charge) or vibrational effects induced by the electrodes; U is the Coulomb integral, annihilates a (renormalized) phonon in mode l with energy ; λ is the electron-phonon coupling; and annihilates a plasmon in mode j with energy .…”
Section: Theoretical Modelmentioning
confidence: 99%
“…nm is the one-body portion of the molecular Hamiltonian, which may be renormalized by classical electrostatic 44 (e.g. image charge) or vibrational effects induced by the electrodes; U is the Coulomb integral, bl annihilates a (renormalized) phonon in mode l with energy h Ωl ; λ is the electron-phonon coupling; and ã j annihilates a plasmon in mode j with energy h ω j .…”
Section: Quantum Master Equationmentioning
confidence: 99%
“…[36]. In the calculation of the tunneling matrix elements, the πorbitals of graphene are taken to be hydrogenic 2p z orbitals with an effective nuclear charge Z = 3.22 [38]. The tunneling-width matrix Γ p describing the probe-system coupling is in general non-diagonal.…”
Section: Probe-sample Couplingmentioning
confidence: 99%
“…2. For benzene, the nearest-neighbor coupling 37 is taken as t = 2.7eV and the fermion annihilation operators satisfy periodic boundary conditions,…”
Section: Appendix A: Benzene Molecular Junctionmentioning
confidence: 99%