Iterative Monte Carlo path integral methods for quantum dynamics

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Nancy Makri of the University of Illinois at Urbana-Champaign is supported by an award from the Chemical Theory, Models and Computational Methods program for research in the development of simulation methods for dynamical processes in quantum clusters and liquids. Fully quantum mechanical calculations of such systems present a major challenge because the numerical effort required increases very rapidly with system size. Makri and her research group are developing an iterative Monte Carlo (IMC) methodology that combines the precision of iterative grid-based propagation algorithms with the advantageous scaling of Metropolis Monte Carlo. The use of lattice representations and grid sampling techniques motivated from the high-temperature and semiclassical limit will further increase efficiency, while maintaining the fully quantum mechanical nature of IMC. The IMC methodology will enable for the first time fully quantum mechanical simulation of the dynamics of quantum clusters, fluids and doped helium nano-droplets, offering new physical insights. The work will also impact a broader scientific community by offering researchers the ability to generate much needed benchmarks for the assessment of approximate simulation methods. Makri's work is also having a further broader impact through the training of graduate students and postdoctoral researchers.