Iterative Monte Carlo path integral methods for quantum dynamics

量子动力学的迭代蒙特卡罗路径积分方法

• 批准号: 1112422
• 负责人: Nancy Makri
• 金额: $ 46.5万
• 依托单位: University of Illinois at Urbana-Champaign
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-10-01 至 2014-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1112422&HistoricalAwards=false
• 关键词: Iterative; Monte; Carlo; path; integral

Nancy Makri of the University of Illinois at Urbana-Champaign is supported by an award from the Chemical Theory, Models and Computational Methods program for research in the development of simulation methods for dynamical processes in quantum clusters and liquids. Fully quantum mechanical calculations of such systems present a major challenge because the numerical effort required increases very rapidly with system size. Makri and her research group are developing an iterative Monte Carlo (IMC) methodology that combines the precision of iterative grid-based propagation algorithms with the advantageous scaling of Metropolis Monte Carlo. The use of lattice representations and grid sampling techniques motivated from the high-temperature and semiclassical limit will further increase efficiency, while maintaining the fully quantum mechanical nature of IMC. The IMC methodology will enable for the first time fully quantum mechanical simulation of the dynamics of quantum clusters, fluids and doped helium nano-droplets, offering new physical insights. The work will also impact a broader scientific community by offering researchers the ability to generate much needed benchmarks for the assessment of approximate simulation methods. Makri's work is also having a further broader impact through the training of graduate students and postdoctoral researchers.

伊利诺伊大学厄巴纳-香槟分校的南希·马克里获得了化学理论、模型和计算方法计划颁发的奖项，该奖项旨在研究开发量子团簇和液体中动态过程的模拟方法。这类系统的全量子力学计算是一个重大挑战，因为所需的数值计算工作量随着系统规模的增大而迅速增加。Makri和她的研究小组正在开发一种迭代蒙特卡罗(IMC)方法，该方法结合了基于网格的迭代传播算法的精度和Metropolis蒙特卡罗的优势可伸缩性。基于高温和半经典极限的晶格表示和网格采样技术的使用将进一步提高效率，同时保持IMC的完全量子力学性质。IMC方法将首次实现对量子团簇、流体和掺杂的氦纳米液滴动力学的完全量子力学模拟，提供新的物理见解。这项工作还将影响更广泛的科学界，使研究人员能够为评估近似模拟方法生成急需的基准。马克里的工作还通过对研究生和博士后研究人员的培训产生了进一步广泛的影响。