By combining the density functional theory (DFT) and a hierarchical equations of motion
(HEOM) approach, we investigate the Kondo phenomena in a composite system consisting
of a dehydrogenated cobalt phthalocyanine molecule (d-CoPc) adsorbed on an Au (111)
surface. DFT calculations are performed to determine the ground-state geometric and
electronic structures of the adsorption system. It is found that the singly occupied