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

建议编号：ECCS-0846457建议标题：用于新兴电子材料和器件的大规模从头计算模拟的新计算范式PI名称：Polizzi，EricPI研究所：马萨诸塞大学阿默斯特分校这项研究的目的是显著增强计算建模和高性能计算在设计新型高速和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各种应用的大规模原子模拟中的挑战提供一个良好的基础。然后提出了具体的高级数学技术和高性能的并行算法，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性质。为了实现这些目标，使用有效的实空间网格技术并在密度泛函理论范围内进行了基于第一原理连续介质的建模和计算。输运模型的范围从标准的非平衡格林？S函数形式方法到更可靠的时间依赖和耗散模型，用于探索微观和宏正则表示之间的转变。一个最先进的纳米电子学模拟环境NESSIE将被开发出来，用于制作新兴材料和器件的原型。智能价值：这个项目提出了材料和设备的量子原子模拟与高性能计算的最新突破的融合。这些结果有可能促进对新兴电子学纳米尺度物理的认识和理解，并集中进行实验研究。更广泛的影响：该项目将加快量子技术的发展及其在全球经济中的影响。将所需的高性能数值模拟工具打包成便携软件，也将在科学、工程和教育领域产生重大而广泛的影响。

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.