SGER: Bipolar Quantum Trajectory Simulations

德克萨斯理工大学的L.William Poirier得到了理论和计算化学项目的探索研究小额赠款的支持，该项目旨在开发一种新的动力学模拟方法，该方法使用类似经典的轨迹，但可以产生准确的量子结果。特别是，PI正在实施一种新的双极量子轨迹方法(QTM)，该方法避免了存在干扰时轨迹行为不稳定的问题。此外，在大分子质量极限下，这种方法的量子轨道接近经典轨道。目前正在开发两种将双极QTM思想应用于量子模拟的方法。一种是类似轨迹曲面跳跃的方法，另一种是基于波包动力学的方法。这项工作正在通过解决计算化学中的一个关键问题产生更广泛的影响。PI的方法将允许研究比目前更大、更多样化的系统，而不是目前的量子模拟。一个基于网络的量子动力学教程正在开发中，目的是让学生和研究人员熟悉QTM的想法，并运行简单的QTM计算。

L. William Poirier of Texas Tech University is supported by a Small Grant for Exploratory Research from the Theoretical and Computational Chemistry program to develop a new approach for dynamics simulations that uses classical-like trajectories, but yields accurate quantum results. In particular, the PI is implementing a new, bipolar quantum trajectory method (QTM) that avoids the problem of erratic trajectory behavior in the presence of interference. In addition, the quantum trajectories in this method approach their classical counterparts in the limit of large molecular masses. Two avenues are under development to apply bipolar QTM ideas to quantum simulations. One resembles the trajectory surface hopping method, and the other is based on wave packet dynamics. This work is having a broader impact by addressing a key problem in computational chemistry. The PI's methods will allow studies of larger and more diverse systems than are currently amenable to quantum simulations. A web-based quantum dynamics tutorial is under development to familiarize students and researchers with QTM ideas and to run simple QTM calculations.