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

加州尔湾大学的弗拉基米尔Mandelshtam是由理论和计算化学计划的研究开发和应用新的理论/计算方法的支持，在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。量子化学动力学和热静力学的数值算法正在探索，通过开发基于变分高斯波包方法的新应用的改进方法。光谱分析技术，以前设计的PI，被用来有效地提取光谱信息从计算的相关和互相关函数。结果有望使大分子物种的量子模拟成为可能。该研究包括第二个项目的算法和代码开发的NMR光谱分析技术，如过滤器对角化方法（FDM）。特别是，三维FDM正在开发和适应各种三重共振实验，然后FDM将扩展到更高的维度（4D和5D）的问题。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，预计将减少NMR实验时间，甚至可能使某些多维NMR实验变得可行。

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.