Development of computational methods: from Quantum Dynamics and Statistical Mechanics calculations to NMR data processing

计算方法的发展：从量子动力学和统计力学计算到核磁共振数据处理

• 批准号: 1152845
• 负责人: Vladimir Mandelshtam
• 金额: $ 43.5万
• 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: 2012
• 资助国家: 美国
• 起止时间: 2012-01-15 至 2015-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1152845&HistoricalAwards=false
• 关键词: Development; computational; methods; Quantum; Dynamics

Vladimir Mandelshtam of the University of California Irvine is supported by the Chemical Theory, Models and Computational Methods program in the Chemistry division for research to apply the methods of Quantum Statistical Mechanics and Dynamics, namely, the variational Gaussian wavepacket (VGW) method and the Thermal Gaussian Molecular Dynamics (TGMD), to study the equilibrium properties and dynamics of polyatomic systems (molecules and clusters), as well as quantum liquids and electronic plasmas. The research includes a second component in which Mandelstam will collaborate with NMR experimentalists to develop and extend his Filter Diagonalization Method (FDM) for 3-, 4- and 5-D NMR experiments, and, in particular, develop FDM for multidimensional Diffusion Ordered Spectroscopy (DOSY).Mandelshtam's filter diagonalization approach has great utility in multi-dimensional NMR signal processing, and the spectral analysis code resulting from this project will be distributed free to NMR researchers worldwide. It is expected to reduce NMR experimental times and possibly make certain multidimensional NMR experiments newly feasible. Software previously supplied by Dr. Mandelshtam is used by hundreds of researchers. The extension of this technique should have a large impact on the accurate rapid processing of any multidimensional spectroscopic signals. Large-scale simulations of complex quantum systems contributes to our understanding quantum effects in a way not previously possible. The development of new numerical techniques and distribution of software allow a broader research community to conduct these studies.

加州尔湾大学的弗拉基米尔曼德尔施塔姆得到化学系化学理论、模型和计算方法项目的支持，研究应用量子统计力学和动力学方法，即变分高斯波包（VGW）方法和热高斯分子动力学（TGMD），研究多原子系统的平衡性质和动力学（分子和团簇），以及量子液体和电子等离子体。该研究包括第二个组成部分，其中Mandelshtam将与NMR实验学家合作，开发和扩展他的滤波器对角化方法（FDM）用于3-，4-和5-D NMR实验，特别是开发用于多维扩散有序光谱（DOSY）的FDM。Mandelshtam的滤波器对角化方法在多维NMR信号处理中具有很大的实用性，该项目产生的光谱分析代码将免费分发给全世界的NMR研究人员。它有望减少NMR实验次数，并可能使某些多维NMR实验新的可行性。Mandelshtam博士以前提供的软件被数百名研究人员使用。这种技术的扩展应该对任何多维光谱信号的准确快速处理产生很大的影响。 复杂量子系统的大规模模拟有助于我们以以前不可能的方式理解量子效应。新的数值技术的发展和软件的分发使更广泛的研究界能够进行这些研究。