ITR: Cross-Correlation Filter-Diagonalization with Parallel-Computation Monte-Carlo Approaches for Extraction of Eigenvalues of He Clusters in Confined Spaces

ITR：使用并行计算蒙特卡罗方法进行互相关滤波器对角化，提取有限空间中 He 簇的特征值

• 批准号: 0312431
• 负责人: Daniel Neuhauser
• 金额: $ 45.1万
• 依托单位: University of California-Los Angeles
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-08-01 至 2006-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0312431&HistoricalAwards=false
• 关键词: ITR; Cross; Correlation; Filter; Diagonalization

Dan Neuhauser of UCLA is supported by the Chemistry Division through the Information Technology Program to combine cross-correlation filter diagonalization and Monte Carlo methods to investigate low-lying excitation dynamics of helium clusters confined within aromatic structures or fullerene molecules. Three Monte Carlo approaches will be employed: trajectory dependent cellularization, imaginary-time diffusion Monte Carlo, and auxiliary-field Monte Carlo. The rise in computational power and the reduced cost of high-speed Linux computer clusters motivate this development of new approaches for quantum dynamics based on parallel computations.The development of new methods to study spectra of large chemical systems on clusters of inexpensive, parallel computers demonstrates that formerly intractable quantum mechanical problems can benefit from the next generation of computing. Novel technical solutions such as those developed here will be useful in the more general context of signal processing and information extraction. Further, the investigations of fullerene-based encapsulation of molecules are of import to hydrogen storage applications.

UCLA的Dan Neuhauser通过信息技术计划得到了化学划分的支持，以结合互相关的对角和蒙特卡洛方法，以研究局部结构或富勒烯分子中的氦簇的低洼激发动力学。 将采用三种蒙特卡洛方法：轨迹依赖性细胞化，假想的时间扩散蒙特卡洛和辅助场蒙特卡洛。 计算能力的上升和高速Linux计算机簇的成本降低激发了基于平行计算的量子动态方法的这种开发。在廉价，平行计算机群中研究大型化学系统的新方法的开发表明，以前可怕的量子机械问题的群集可以从下一代计算中受益。 诸如此处开发的新型技术解决方案将在信号处理和信息提取的更一般环境中很有用。 此外，对分子的基于富勒烯的封装的研究是对氢储存应用的进口。