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

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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.