Theoretical modeling of quantum interference nanodevices

这个项目将扩展和应用新的计算机模拟工具来预测纳米级电子设计的行为。这些应用将应用于特征尺寸如此之小的设计，以至于量子力学效应（干涉、量子相干和量子相关）发挥了核心作用，因此需要在建模方面进行基本创新，以获得可负担得起的多终端设计的现实计算。将特别关注由纳米管、石墨烯带和纳米线制成的量子交叉杆结构的设计和验证。计算将基于多尺度时间相关方法。开放访问的模拟平台包括先进的第一性原理分子动力学计算，用于基于密度泛函理论（DFT）的电子结构计算的结构预测。仿真码包括具有多终端和第一性原理时变传输仿真能力的高效量子传输码。在这些计算中使用的多域分解方法允许PI模拟包含数万个原子的现实系统。对于新的模拟，从量子级的单个设备开始，PI计划模拟完整的量子电路。这项新的研究将被纳入PI的书《计算纳米科学》的未来版本，他的开放访问模拟工具，他与范德比尔特大学暑期学校和夏令营的合作，以及他在教育和推广方面的大量记录的其他流。

This project will extend and apply new computer simulation tools to predict the behavior of nanoscale electronic designs. The applications will be to designs with feature sizes so small that quantum mechanical effects(interference, quantum coherence and quantum correlation) play a central role, such that fundamental innovations in modeling are required to get affordable realistic calculations for multiterminal designs. There will be special focus on design and validation for quantum crossbar structures, built from nanotubes, graphene ribbons and nanowires. The calculations will be based on a multi-scale time-dependent approach. The open-access simulation platform includes advanced first principles molecular dynamics calculations for structural predictions based on electronic structure calculations using density functional theory (DFT). The simulation codes include efficient quantum transport codes with multi terminal and first principles time-dependent transport simulation capabilities. The multidomain decomposition method used in these calculations allow the PI to simulate realistic systems containing tens of thousands of atoms. For the new simulation, starting from single devices at the quantum level, the PI plans to simulate complete quantum circuits. The new research will be incorporated into future editions of the PI's book Computational Nanoscience, his open-access simulation tools,and his work with the Vanderbilt University summer schools and summer camps, and other streams of his substantial track record in education and outreach.