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.

加州大学洛杉矶分校的 Dan Neuhauser 通过信息技术项目得到化学系的支持，将互相关滤波器对角化和蒙特卡罗方法结合起来，研究限制在芳香结构或富勒烯分子内的氦簇的低位激发动力学。 将采用三种蒙特卡罗方法：轨迹相关细胞化、虚时间扩散蒙特卡罗和辅助场蒙特卡罗。 计算能力的提高和高速 Linux 计算机集群成本的降低推动了基于并行计算的量子动力学新方法的开发。在廉价并行计算机集群上研究大型化学系统光谱的新方法的开发表明，以前棘手的量子力学问题可以从下一代计算中受益。 诸如此处开发的新颖技术解决方案将在信号处理和信息提取的更一般背景下有用。 此外，基于富勒烯的分子封装的研究对于储氢应用具有重要意义。