Theory and modeling of emerging electronic systems

该DG用于支持我的量子输运理论、纳米电子器件物理、材料物理以及强大建模工具的相关开发的研究计划。长期目标是实现一个全面的，通用的，多物理和多尺度的框架，我称之为原子-TCAD：基于原子第一原理的技术计算机辅助设计（TCAD）。原子TCAD的目的是从第一性原理出发，在没有唯象和不可控参数的情况下，定量分析和预测真实纳米结构的非线性和非平衡量子输运性质。 为了实现长期目标，在即将到来的NSERC DG周期的短期内，我提出的理论和方法发展有四个领域。(1)对于材料物理学，Kohn-Sham（KS）密度泛函理论（DFT）被广泛使用。我们已经取得了重大突破，解决尺寸问题的KS-DFT在最后DG，通过创新一个新的KS-DFT方法命名为RESCU，可以例行解决系统涉及成千上万的原子，适度的计算机资源。一个非常重要的下一步是实现基于RESCU的从头计算分子动力学（AIMD）的长时间尺度。(2)在材料信息学（MI）中，我们将解决具有挑战性的问题，自动选择材料描述符，使我们的机器学习（ML）辅助MI可以更广泛地应用于电子材料。(3)对于量子输运的研究，最先进的形式是在非平衡绿色函数（NEGF）中进行DFT。在这里，我们将开发的方法来研究强电子电子相关的材料与原子无序在非平衡条件下。(4)在此基础上，将研究广泛的基本有趣和实际重要的问题：低功率开关器件的量子输运特性，新型二维材料，莫里超晶格中的拓扑状态，表面科学等我们的研究计划继续推动新兴电子材料和器件的前沿。这个DG是纳米电子器件物理和材料物理的核心，它使我们能够走向量子输运理论和建模的通用原子TCAD框架的令人兴奋的场景。我们将研究和解决新兴电子材料和新型纳米电子器件的许多重要问题，我们将开发新配方和新软件，我们将产生新的IP。在NSERC的大力支持下，我相信我们将继续在纳米电子学和纳米技术方面取得突破性的发现和广泛的影响，培养自然科学和工程方面的HQP，并为加拿大经济做出重大而具体的贡献。

This DG is for supporting my research program of quantum transport theory, nanoelectronic device physics, materials physics, and the associated developments of powerful modeling tools. The long-term goal is to achieve a comprehensive, universal, multi-physics and multi-scale framework which I call atomistic-TCAD: for atomic first principles-based technology computer aided design (TCAD). The purpose of the atomistic-TCAD is to quantitatively analyze and predict nonlinear and non-equilibrium quantum transport properties of realistic nanostructures from first principles without phenomenological and uncontrolled parameters.  Toward the long term goal, in the shorter term of the coming NSERC DG cycle, my proposed theoretical and methodological developments have four areas. (1) For materials physics, Kohn-Sham (KS) density functional theory (DFT) is widely used. We have achieved a significant breakthrough for solving the size problem of KS-DFT in the last DG, by innovating a new KS-DFT methodology named RESCU which can routinely solve systems involving many thousands of atoms, on modest computer resources. An extremely important next step is to achieve long time scales for RESCU based ab initio molecular dynamics (AIMD). (2) In materials informatics (MI), we shall solve the challenging problem of automatic selection of material descriptors such that our machine learning (ML) assisted MI can be much widely applied to electronic materials. (3) For investigating quantum transport, the state-of-art formalism is by carrying out DFT within the nonequilibrium Green's function (NEGF) - invented by us before. Here, we will develop methods for investigating strong electron-electron correlation in materials with atomic disorder under nonequilibrium conditions. (4) Based on these, a wide range of fundamentally interesting and practically important issues will be investigated: quantum transport properties of low-power switching devices, novel 2D materials, topological states in morie superlattices, surface sciences, etc. Our research program continues to push the frontier of emerging electronic materials and devices. This DG is at the heart of nanoelectronic device physics and materials physics which allows us to move toward the exciting scenario of the universal atomistic-TCAD framework of quantum transport theory and modeling. We shall investigate and solve many important issues of emerging electronic materials and novel nanoelectronics devices, we will develop new formulations and new software, and we will generate new IPs. With a strong support from NSERC, I am confident that we will continue to achieve groundbreaking discovery and broad impact to nanoelectronics and nanotechnology, to train HQP in natural science and engineering, and to make significant and concrete contributions to Canadian economy.