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（Nancy Makri）获得了理论和计算化学计划的奖项，用于研究量子流体动力学过程模拟方法的发展。 PI和她的团队正在努力改进在前一个奖励期开发的配对产品方法，以便更长时间的模拟成为可能。 这项工作预计将产生基准calcualations，可用于评估其他近似方法的有效性。在量子力学效应可以突出的低温流体中的动态过程的模拟仍然是对理论家的一个重大挑战。 近年来，已经开发了几种用于进行这种计算的近似方法，并将其应用于纯液体，即使用这些方法获得的结果彼此合理地一致，但对于所有这些方法来说，显然需要可以作为有效性或基准的测量的准确结果。 预计所支持的工作将提供这一点，从而扩大研究界大部门工作的影响。 通过对学生的培训，这项工作正在产生更广泛的影响。

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.