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

加州大学洛杉矶分校的Dan Neuhauser通过信息技术项目得到化学部门的支持，将相互关联滤波对角化和蒙特卡罗方法结合起来，研究限制在芳族结构或富勒烯分子中的氦团簇的低洼激发动力学。三种蒙特卡罗方法将被采用：轨迹依赖的细胞化，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激发了基于并行计算的量子动力学新方法的发展。在廉价的并行计算机集群上研究大型化学系统光谱的新方法的发展表明，以前棘手的量子力学问题可以从下一代计算中受益。在这里开发的新技术解决方案将在信号处理和信息提取的更一般的背景下有用。此外，富勒烯包封分子的研究对储氢应用具有重要意义。

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.