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

职业：新兴电子材料和器件大规模从头模拟的新计算范式

• 批准号: 0846457
• 负责人: Eric Polizzi
• 金额: $ 40万
• 依托单位: University of Massachusetts Amherst
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-02-01 至 2014-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0846457&HistoricalAwards=false
• 关键词: CAREER; New; Computational; Paradigms; Large

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.

摘要普罗帕布萨尔编号：ECCS-0846457 PROPOPOLOPOLOPOPALOPOLOPOPOLAS标题：大规模AB-Initio模拟的新计算范式新兴的电子材料和设备名称名称：Polizzi，Ericpi机构：马萨诸塞大学Amhersts Amherst这项研究的目标可增强计算机和高级计算的范围，以增强高级功能的范围，并建立了新的功能。设备。该项目旨在提供合理的基础，以面对从物质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。然后提出了特定的高级数学技术和高性能并行算法，以模拟仅从组成原子的知识中模拟大型系统的电子结构和传输特性。为了实现这些目标，使用有效的真实空间网格技术和密度功能理论进行基于第一基本连续性的建模和计算。传输模型范围从标准的非平衡绿色的功能形式主义方法到更可靠的时间依赖性和耗散模型，以探索微型和宏伟的典型代表之间的过渡，即最先进的纳米电子模拟环境，Nessie，Nessie，将开发用于原型型材料和启动材料和设备。知识分子的优点：该项目提出了量子原子和设备的量子原子模拟中最近突破与高性能计算中的突破的融合。结果可能能够促进对新兴电子产品的纳米级物理学的知识和理解，并集中于实验研究。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包装到便携式软件中也将对科学，工程和教育产生更大的影响。