A Framework of Algorithms & Simulator for Quantum Mechanical Modeling of Nanodevices

目的：这项拟议的研究旨在开发新的算法和模拟器，以在二维和三维中对纳米级设备进行量子力学建模。将开发算法来模拟直流和交流电流响应。拟议工作的重点是在有效质量和紧束缚方法内的广泛的纳米器件结构。这些结构的例子包括基于碳纳米管、石墨烯、硅纳米线和量子阱超晶格的器件。智力优势：拟议的工作结合了来自电气工程和应用数学系的合作PI的专业知识，使用格林？S函数方法准确而高效地探测纳米器件的物理。开发的算法将适用于低功率/电压和能源应用领域的设备。此外，与目前广泛使用的具有退相干的稳态模拟方法相比，该方法具有显著提高模拟速度的潜力。广泛的影响：拟议的研究将涉及对研究生和本科生进行纳米器件建模方法的培训，以及对其底层器件物理的研究。我们将努力让女学生和代表性不足群体的学生参与进来。关于设备的电气工程课程和关于高性能计算的应用数学课程都将利用这项研究来分别探索纳米设备和算法。将通过互动向高中生推广，以说明建模和模拟在发现和技术开发中的作用。

Objective: The proposed research seeks to develop novel algorithms and a simulator to quantummechanically model nanoscale devices in both two and three-dimensions. Algorithms will be developed to model both the dc and ac current response. The focus of the proposed work is on a broad range of nanodevice structures within the effective mass and tight binding approaches. Examples of these structures include devices based on carbon nanotubes, graphene, silicon nanowires and quantum well superlattices.Intellectual merit: The proposed work combines the expertise of co-PIs from electrical engineering and applied mathematics departments to probe the physics of nanodevices accurately and efficiently using the Green?s function approach. The developed algorithms will be applicable to devices in the areas of low power / voltage and energy applications. Further, the approach has the potential for a significant improvement in the simulation speed over current widely used approaches for steady state simulations with decoherence.Broader impacts: The proposed research will involve training of both graduate and undergraduate students in methods to model nanodevices and the study of their underlying device physics. We will make an effort to involve female students and students from underrepresented groups. Both electrical engineering courses on devices and an applied mathematics course on high performance computing will leverage this research to explore nanodevices and algorithms respectively. Outreach to high school students will occur by interactions to illustrate the role of modeling and simulation in discovery and technology development.