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In molecular devices electronic degrees of freedom are coupled to vibrational modes of the molecule, offering an opportunity to study fundamental aspects of this coupling between at the nanoscale. To this end we consider the nonequilibrium heat exchange between a conduction band and a bosonic bath mediated by a single molecule. For molecules large enough so that on-site interactions can be dropped we carry out an asymptotically exact calculation of the heat current, governed by the smallness of the electron-phonon coupling, and obtain the steady state heat current driven by a finite temperature drop. At low temperatures the heat current is found to have a power-law behavior with respect to the temperature difference with the power depending on the nature of the bosonic bath. At high temperatures, on the other hand, the current is linear in the temperature difference for all types of bosonic baths. The crossover between these behaviors is described. Some of the results are given a physical explanation by comparing to a perturbative Master equation calculation (whose limitation we examine).
A molecular wire containing an emitting molecular center is controllably suspended between the plasmonic electrodes of a cryogenic scanning tunneling microscope. Passing current through this circuit generates an ultra narrow-line emission at an energ
We present here a machine that is capable of extracting work from a single heat bath. Although no significant temperature gradient is involved in the operation of the machine, yet the Carnot efficiency as high as one is achievable. Working of the mac
We introduce an algorithm for sampling many-body quantum states in Fock space. The algorithm efficiently samples states with probability approximately proportional to an arbitrary function of the second-quantized Hamiltonian matrix element connecting
The influence of multiple vibrational modes on current fluctuations in electron transport through single-molecule junctions is investigated. Our analysis is based on a generic model of a molecular junction, which comprises a single electronic state o
We extend our recently-developed heat-bath configuration interaction (HCI) algorithm, and our semistochastic algorithm for performing multireference perturbation theory, to the calculation of excited-state wavefunctions and energies. We employ time-r