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的大规模从头算模拟的新计算范例PI姓名：Polizzi，EricPI机构：马萨诸塞州阿默斯特大学本研究的目的是显著提高计算建模和高性能计算在设计新型高速和高功能电子器件中的作用。该项目旨在提供一个良好的基础，以面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的大规模原子模拟的挑战。具体的先进的数学技术和高性能的并行算法，然后提出模拟的电子结构和大规模系统的输运性质，只有从知识的组成原子。为了实现这些目标，基于第一原理的连续建模和计算进行有效的实空间网格技术和密度泛函理论。运输模型的范围从一个标准的非平衡绿色？的功能形式主义的方法，以更可靠的时间依赖和耗散模型，探索微观和巨正则表示之间的过渡一个国家的最先进的纳米电子学模拟环境，NESSIE，将开发原型新兴的材料和设备。智力优势：该项目提出了材料和设备的量子原子模拟的最新突破与高性能计算的融合。这些结果有可能促进对新兴电子学纳米物理学的认识和理解，并集中实验研究。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成便携式软件也将对科学、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.