Development of Computational Methods with Applications to Quantum Dynamics Problems and NMR Experiments

开发应用于量子动力学问题和核磁共振实验的计算方法

• 批准号: 0414110
• 负责人: Vladimir Mandelshtam
• 金额: $ 36万
• 依托单位: University of California-Irvine
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2004
• 资助国家: 美国
• 起止时间: 2004-08-15 至 2008-02-29
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0414110&HistoricalAwards=false
• 关键词: Development; Computational; Methods; Applications; Quantum

Vladimir Mandelshtam of the University of California Irvine is supported by the Theoretical and Computational Chemistry program for research to develop and apply novel theoretical/computational methods, in applications ranging from quantum chemical dynamics calculations to data processing in nuclear magnetic resonance (NMR) experiments. Numerical algorithms for quantum chemical dynamics and thermostatics are being explored, by developing improved methodology based on new applications of variational Gaussian wave packet methods. Spectral analysis techniques, previously designed by the PI, is being used to extract efficiently the spectral information from computed correlation and cross-correlation functions. Outcomes are expected to make possible quantum simulations of large molecular species. The research includes a second project on algorithm and code development in NMR spectral analysis techniques such as the filter diagonalization method (FDM). In particular, three-dimensional FDM is being developed and adapted for various triple-resonance experiments; then FDM will be extended to higher dimensional (4D and 5D) problems. The spectral analysis code resulting from this project will be distributed freely to NMR researchers worldwide, and is expected to reduce NMR experimental times and possibly even make certain multidimensional NMR experiments newly feasible.

加州大学欧文分校的Vladimir Mandelshtam得到了理论和计算化学研究计划的支持，该计划旨在开发和应用新的理论/计算方法，应用范围从量子化学动力学计算到核磁共振(NMR)实验中的数据处理。通过基于变分高斯波包方法的新应用开发改进的方法，正在探索量子化学动力学和热力学的数值算法。以前由PI设计的频谱分析技术正被用于从计算的相关和互相关函数中有效地提取频谱信息。结果有望使大分子物种的量子模拟成为可能。这项研究包括核磁共振波谱分析技术中的算法和代码开发的第二个项目，如过滤器对角化方法(FDM)。特别是，三维有限差分法正在被发展和适应于各种三重共振实验；然后，有限差分法将被扩展到更高维(4D和5D)问题。该项目产生的光谱分析代码将免费分发给世界各地的核磁共振研究人员，预计将减少核磁共振实验时间，甚至可能使某些多维核磁共振实验成为可能。