Hierarchical simulation of quantum devices and circuits

本研究的目的是开发一种包含纳米级电子器件（分子、纳米管或半导体纳米结构）和互连的量子电路的分层模拟。量子电路建模将使新型计算架构的模拟成为可能，其中纳米器件的功能可能不同于现代晶体管，而优化电路设计可能需要完全不同的器件互连模式。纳米电路将通过纳米器件的接口量子力学模型和互连的半经典描述来模拟。结果将以一种将纳米器件的物理特性纳入电路建模的紧凑模型的形式进行铸造。智力上的优点：提出的研究超越了标准方法，这些方法不足以为新兴技术建模纳米级量子器件和电路。它通过将量子设备连接到量子电路中并模拟其行为，将第一性原理量子力学计算提升到与技术应用相关的新水平。量子力学模拟和玻尔兹曼方程之间的界面是一个重要的新前沿。更广泛的影响：纳米电路模拟的结果将被纳入器件建模工具，包括电路设计的“紧凑模型”。这种模拟和建模将有助于传统硅基电子产品的新替代品。在教育和推广方面，除了在物理和电气工程领域为研究生和本科生提供桥梁教育外，我们还将把这项研究的结果整合到研究生课程中，让学生接触到这个新颖的跨学科领域。

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.