CAREER: New Computational Paradigms for Large-scale ab-initio Simulations of Emerging Electronic Materials and Devices

摘要提案编号：ECCS-0846457提案标题：新兴电子材料和器件大规模从头算仿真的新计算范式 PI 名称：Polizzi，EricPI 机构：马萨诸塞大学阿默斯特分校这项研究的目标是显着增强计算建模和高性能计算在设计新型高速、高功能电子设备中的作用。该项目旨在为应对从材料科学和化学到纳米电子学和生物纳米技术等应用领域的大规模原子模拟挑战提供坚实的基础。然后提出了特定的先进数学技术和高性能并行算法，用于仅根据组成原子的知识来模拟大规模系统的电子结构和输运特性。为了实现这些目标，使用高效的实空间网格技术并在密度泛函理论内进行基于第一原理连续体的建模和计算。传输模型的范围从标准的非平衡格林函数形式主义方法到更可靠的时间相关和耗散模型，用于探索微观和大规范表示之间的过渡。最先进的纳米电子学模拟环境 NESSIE 将被开发用于新兴材料和设备的原型设计。智力优势：该项目提出将材料和设备的量子原子模拟的最新突破与高性能计算相融合。这些结果可能能够增进对新兴电子学纳米级物理的知识和理解，并集中实验研究。更广泛的影响：该项目将加速量子技术的发展及其对全球经济的影响。将所需的高性能数值模拟工具打包到便携式软件中还将对科学、工程和教育产生更广泛的影响。

AbstractProposal Number: ECCS-0846457Proposal Title: New Computational Paradigms for Large-scale ab-initio Simulations of Emerging Electronic Materials and DevicesPI Name: Polizzi, EricPI Institution: University of Massachusetts AmherstThe objective of this research is to enhance significantly the role of computational modeling and high-performance computing for designing new classes of high speed, and high functionality electronic devices. The project aims at providing a sound basis to face the challenges in large-scale atomistic simulations for applications ranging from material sciences and chemistry to nanoelectronics and bio-nanotechnology. Specific advanced mathematical techniques and high-performance parallel algorithms are then proposed for simulating the electronic structure and transport properties of large scale systems only from the knowledge of the constituent atoms. To achieve these goals, first-principle continuum-based modeling and calculations are performed using efficient real-space mesh techniques and within the density functional theory. The transport models range from a standard non-equilibrium Green?s function formalism approach to more reliable time dependent and dissipation models for exploring transition between micro and grand-canonical representations A state-of-the-art nanoelectronics simulation environment, NESSIE, will be developed for prototyping emerging materials and devices. Intellectual Merit: This project proposes the fusion of the recent breakthroughs in quantum atomistic simulation of materials and devices with those in high-performance computing. The results are potentially capable of advancing knowledge and understanding of nanoscale physics of emerging electronics and focusing experimental investigation. Broader Impact: This project will accelerate the development of quantum technologies and their impacts in the global economy. Packaging the required high-performance numerical simulation tools into portable software will also have significant broader impacts in science and engineering and education.