4:30 PM - 4:45 PM
△ [13p-B5-11] 100-nano-meter-scale quantum transport simulation of condensed organic polymers by the K computer
Keywords:100-nano-meter-scale electronic state calculation, condensed organic polymers, quantum transport simulation
A quantum transport calculation method for 100-nano-meter-scale disordered structures is developed to elucidate the transport mechanism of condensed organic polymers. An 100-nano-meter scale condensed organic polymer of poly-(phenylene-ethynylene) (> 100 million atoms) is analyzed. We analyze the Green's function of electron in the structure to find a small network of polymers, on which transport can occur. We calculate quantum electronic transport property of the small network of polymers by quantum wavepacket dynamics method, and confirm transport between the polymers.