A Non-Hermitian Coupled Perturbed Hartree-Fock Method for Complex Potentials and Calculations of Electronic Structures with Electric Currents

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Electronic structures with electric currents are considered in order to investigate conductive properties of nanomaterials in detail. For this purpose, complex potentials which represent sources and sinks of electrons are considered. These complex potentials make Hamiltonian non-Hermitian generally, and hence coupled perturbed Hartree-Fock (CPHF) equations for them are required. In this study, self-energies of electrodes are considered so as to describe interactions between electrodes and a channel molecule, and a perturbation Hamiltonian which corresponds to the complex potentials is constructed based on the self-energies. The present CPHF method is discussed for the perturbation Hamiltonian. Benzenedithiol (BDT) and dihydro-benzenedithiol (DHBDT) are analyzed, and local electric current densities are obtained by using the present method. The delocalization effects of electrons appear as the change of the distribution patterns of the current densities. Conductive properties of nanomaterials are investigated in terms of local conductivities defined in rigged quantum electrodynamics. It can be found that the local conductivities around the π bond between C atoms in BDT are much larger than those around the σ bond in DHBDT.
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