Molecular conduction between leads and .
Electron occupation of orbitals in a molecule connected to semi-infinite electrodes.
SCF loop in the NEGF-based HF approach.
Coordinates in our calculations.
Change of total charges on .
Relationship between HOMO energy and chemical potentials of the electrodes.
Change of energy of molecule according to the applied bias.
Change of HOMO energy according to the applied bias.
Potential energies of at a bias voltage of : (a) by EGF for surface, (b) by EGF for surface, (c) by NEGF for surface, and (d) by NEGF for surface.
Theoretical currents through benzenedithiol and conductance (a) by EGF- and (b) NEGF-based HF approaches.
Mulliken charges on .
Relationship between HOMO energy and chemical potentials of electrodes.
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