Simulation methods for dynamical processes in quantum fluids

伊利诺伊大学厄巴纳-香槟分校的Nancy Makri获得了理论与计算化学项目的奖励，用于研究量子流体动力学过程的模拟方法。PI和她的团队正在努力改进在之前的奖励期间开发的成对产品方法，以便长时间的模拟成为可能。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，对动力学过程的模拟仍然是对理论家的一个重大挑战。近年来，已经开发了几种近似的方法来进行这种计算，并将其应用于纯液体，尽管这些方法得到的结果彼此之间有一定的一致性，但显然需要准确的结果，以作为所有这些方法的有效性度量或基准。预期得到支持的工作将提供这一点，从而扩大这项工作对研究界大部分部门的影响。通过对学生的培训，这项工作正在产生进一步广泛的影响。

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.