Simulation methods for dynamical processes in quantum fluids

University Of Illinois At Urbana-Champaign, Urbana IL

Investigators

Abstract

Nancy Makri of the University of Illinois Urbana-Champaign is supported by an award from the Theoretical and Computational Chemistry program for research on the development of simulation methods for dynamical processes in quantum fluids. The PI and her group are working to improve upon the pair product method which was developed in the prior award period so that longer-time simulations will become possible. The work is expected to generate benchmark calcualations that can be used to assess the validity of other approximate methods. The simulation of dynamic processes in low-temperature fluids where quantum mechanical effects can be prominent continues to present a major challenge to theoreticians. In recent years, several approximate methods for carrying out such calculations have been developed and applied to neat liquids and even though the results obtained with these methods are in reasonable agreement with each other, there is a clear need for accurate results that can serve as measures of validity, or benchmarks, for all these approaches. The supported work is expected to provide this, thus broadening the impact of the work on large sectors of the research community. The work is having a further broad impact through the training of students.