Development of computational methods with applications to studying equilibrium properties of clusters

加州大学欧文分校的Vladimir Mandelshtam得到了理论与计算化学项目的支持，研究将变分高斯波包（VGW）方法应用于Lennard-Jones团簇、水团簇和富勒烯，以评估团簇中量子效应的重要性。平衡数据，如平衡结构和热力学性质将计算集群。该研究包括第二个组成部分，其中Mandelstam将与一名实验学家合作开发和扩展他的滤波对角化方法（FDM），用于3- d、4- d和5-D NMR实验。Mandelshtam的滤波对角化方法在多维核磁共振信号处理中具有很大的实用价值，该项目产生的谱分析代码将免费分发给全世界的核磁共振研究人员。它有望减少核磁共振实验次数，并可能使某些多维核磁共振实验变得可行。以前由PI提供的软件被成千上万的研究人员使用。该技术的推广将对任何多维光谱信号的准确快速处理和滤波产生重大影响。

Vladimir Mandelshtam of the University of California Irvine is supported by the Theoretical and Computational Chemistry program for research to apply the variational Gaussian wavepacket (VGW) method to Lennard-Jones clusters, water clusters and fullerenes in order to assess the importance of quantum effects in clusters. Equilibrium data such as the equilibrium structures and thermodynamic properties will be calculated for the clusters. The research includes a second component in which Mandelstam will collaborate with an experimentalist to develop and extend his Filter Diagonalization Method (FDM) for 3-, 4- and 5-D NMR experiments.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 the PI is used by thousands of researchers. The extension of this technique should have a large impact on the accurate rapid processing and filtering of any multidimensional spectroscopic signals.