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

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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.