Simulation methods for dynamical processes in quantum fluids

伊利诺伊大学厄巴纳-香槟分校的南希·马克里获得了理论和计算化学计划颁发的奖项，以研究量子流体动态过程模拟方法的发展。PI和她的团队正在努力改进前一次获奖期间开发的配对乘积方法，以便有可能进行更长时间的模拟。这项工作有望产生基准计算，可用于评估其他近似方法的有效性。在量子力学效应突出的低温流体中，动态过程的模拟继续给理论家带来重大挑战。近年来，已经发展了几种进行这种计算的近似方法，并将其应用于纯液体，即使用这些方法得到的结果彼此合理地一致，但显然需要准确的结果，作为所有这些方法的有效性的衡量标准或基准。预计得到支持的工作将提供这一点，从而扩大工作对研究界大部门的影响。通过对学生的培训，这项工作正在产生进一步的广泛影响。

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.