Breakthrough Peta-scale Quantum Monte Carlo Calculations

该奖项促进了使用IBM开发的名为Blue Waters的大型新型计算资源的科学研究，该资源计划于2011年在伊利诺伊大学部署。它提供旅费以支持主要研究人员、Blue Waters项目团队和供应商技术团队之间的技术协调。该项目涉及移植到蓝水系统和改进两个量子化学代码，基于量子蒙特卡罗技术。该奖项将使项目团队能够评估，对于六个目标领域的问题，在蓝水上使用这些代码是否可能导致在其他成本更低的系统或其他技术上无法实现的突破性科学。如果这似乎是可能的，预计项目团队将制定详细的研究计划，并要求在Blue Waters系统上分配时间，以便他们可以执行该计划。六个目标领域是：模拟类似于类木行星核心条件下的致密氢和氦；过渡金属化合物的电子和磁性结构；光学晶格中费米子原子的相与性质用于燃料电池催化的铂和铂铋纳米颗粒上甲酸氧化的吸附能和反应垒的计算；化合物半导体中掺杂剂缺陷水平的测定以及液态水的模拟。目标领域在天体物理学、材料科学、化学以及更有用的燃料电池和半导体的发展中很重要。学生和博士后研究人员将参与与蓝水团队的互动。

This award facilitates scientific research using the large, new, computational resource named Blue Waters being developed by IBM and scheduled to be deployed at the University of Illinois in 2011. It provides travel funds to support technical coordination between the principal investigators, the Blue Waters project team and the vendor technical team.The project involves porting to the Blue Waters system and refining two quantum chemistry codes, based on Quantum Monte Carlo techniques. The award will enable the project team to evaluate whether, for problems in six target areas, the use of these codes on Blue Waters is likely to lead to breakthrough science that cannot be achieved on other, less costly systems or with other techniques. If this seems likely, it is anticipated that the project team will formulate a detailed research plan and request an allocation of time on the Blue Waters system so that they can pursue this plan. The six target areas are: the simulation of dense hydrogen and helium under conditions similar to those in the core of Jovian planets; the electronic and magnetic structures of transition metal compounds; phases and properties of fermionic atoms in optical lattices; the calculation of adsorption energies and reaction barriers involved in formic acid oxidation on platinum and platinum-bismuth nanoparticles intended for use in fuel cell catalysis; a determination of the defect level of dopants in compound semiconductors; and a simulation of liquid water.The target areas are important in astrophysics, materials science, chemistry, and the development of more useful fuel cells and semiconductors. Students and post-doctoral researchers will be included in the interactions with the Blue Waters team.