Quantum Chemistry by Random Walk

随机游走的量子化学

• 批准号: 9104127
• 负责人: James Anderson
• 金额: $ 27万
• 依托单位: Pennsylvania State Univ University Park
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1991
• 资助国家: 美国
• 起止时间: 1991-07-01 至 1994-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9104127&HistoricalAwards=false
• 关键词: Quantum; Chemistry; Random; Walk

Professor James B. Anderson is supported by a grant from the Theoretical and Computational Chemistry Program to explore Green's Function Quantum Monte Carlo techniques for studying chemical systems. Professor Anderson has been using massively parallel computers such as the CM-2 connection machine to perform Green's Function Monte Carlo calculations on simple triatomic systems such as the reaction between hydrogen atoms and hydrogen molecules. In his recent calculations on the complete 4-body hydrogen molecule calculation, he was able to achieve a sustained speed of 1.5 gigaflop on a 65K processor CM-2 computer, with an overall accuracy of 0.006 Kcal/mole. Anderson will study the reaction surfaces for the hydrogen exchange reaction using the same approach, with the expectation of accuracies better than 0.01 Kcal/mole over the entire potential energy surface. He also expects to study the potential energy surface for the flourine atom plus hydrogen molecule reaction. Other systems to be studied include excitons in semiconductor crystallites, extended molecular systems consisting of small polyatomic molecules, and clusters of helium atoms. %%% The calculations which will be done in this project are important because they form an exact benchmark against which other electronic structure theoretical models can be tested.

詹姆斯·B·安德森教授得到了理论和计算化学项目的资助，该项目旨在探索格林函数量子蒙特卡罗技术来研究化学体系。安德森教授一直在使用大规模并行计算机，如CM-2连接机，对简单的三原子系统进行格林函数蒙特卡罗计算，例如氢原子和氢分子之间的反应。在他最近对完整的四体氢分子计算的计算中，他能够在65K处理器CM-2计算机上实现1.5千兆浮点的持续速度，总体精度为0.006千卡/摩尔。安德森将使用同样的方法研究氢交换反应的反应面，预计整个势能面的精度优于0.01千卡/摩尔。他还希望研究氟原子与氢分子反应的势能面。其他要研究的系统包括半导体晶体中的激子，由小多原子分子组成的扩展分子系统，以及氦原子团。这个项目中将进行的计算很重要，因为它们形成了一个精确的基准，可以用来测试其他电子结构理论模型。