Programming Paradigms, Tools and Algorithms for the Spectral Solution of the Electronic Schroedinger Equation on Non-Uniform Memory Parallel Processors

非均匀存储并行处理器上电子薛定谔方程谱解的编程范式、工具和算法

• 批准号: LP0347178
• 负责人: Prof Alistair Rendell
• 金额: $ 36.49万
• 依托单位: The Australian National University
• 依托单位国家: 澳大利亚
• 项目类别: Linkage Projects
• 财政年份: 2003
• 资助国家: 澳大利亚
• 起止时间: 2003-03-17 至 2005-12-31
• 项目状态: 已结题
• 来源: https://dataportal.arc.gov.au/RGS/Web/Grants/LP0347178
• 关键词: Programming; Paradigms; Tools; Algorithms; Spectral

We propose to develop software tools and methods that are appropriate for current and future generations of large scale shared memory computer systems. Our purpose is to enable a more productive utilization of these architectures for scientific computation. We will focus on algorithms for solving differential equations appropriate to quantum chemistry. In particular an exciting new class of methods whose computational cost scales linearly with system size. Our goal is to develop scalable parallel implementations of these methods. If realized this will revolutionize computation, enabling first principles calculations on truly nanoscale systems, such as enzymes and molecular electronic devices.

我们建议开发适合当前和未来几代大规模共享内存计算机系统的软件工具和方法。我们的目的是更有效地利用这些架构进行科学计算。我们将重点关注适用于量子化学的微分方程求解算法。特别是一类令人兴奋的新方法，其计算成本与系统规模呈线性关系。我们的目标是开发这些方法的可扩展并行实现。如果实现这一点，将彻底改变计算，从而能够在真正的纳米级系统（例如酶和分子电子设备）上进行第一原理计算。