Hierarchical simulation of quantum devices and circuits

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Abstract The objective of this research is to develop a hierarchical simulation of quantum circuits con-taining nanoscale electronic devices (molecules, nanotubes or semiconductor nanostructures) and interconnects. The quantum circuit modeling will enable the simulation of novel computing ar-chitectures where nanodevices may function differently from modern transistors and where op-timized circuit design may entail radically different patterns of device interconnections. The nanocircuits will be simulated by interfacing quantum mechanical models of nanodevices and semiclassical descriptions of the interconnects. The results will be cast in a form that incorpo-rates the physics of the nanodevices into compact models for circuit modeling. Intellectual merit: the proposed research reaches beyond the standard approaches that are inadequate for modeling nanoscale quantum devices and circuits for emerging technologies. It takes first-principles quantummechanical calculations to a new level of relevance for techno-logical applications by hooking up quantum devices into quantum circuits and simulating their behavior. The interface between quantum mechanical simulations and the Boltzmann equation is a major new frontier. Broader Impacts: The results of the nanocircuit simulations will be incorporated in device modeling tools, including "compact models" for circuit design. This simulation and modeling will contribute toward novel alternatives to conventional silicon-based electronics. On the educa-tional and outreach front, in addition to educating graduate and undergraduate students in areas bridging physics and electrical engineering, we will integrate the results of this research into the graduate curriculum to expose students to this novel interdisciplinary field.