SGER: Bipolar Quantum Trajectory Simulations

L.德克萨斯理工大学的William Poirier得到了理论和计算化学项目探索性研究的小额资助，以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道方法（QTM），以避免在存在干扰的情况下出现不稳定的轨道行为问题。 此外，该方法中的量子轨道接近大分子质量极限下的经典轨道。两种途径正在开发中，将双极QTM思想应用于量子模拟。 一种类似于轨迹表面跳跃方法，另一种是基于波包动力学。 这项工作通过解决计算化学中的一个关键问题而产生了更广泛的影响。 PI的方法将允许研究比目前适合量子模拟的更大和更多样化的系统。 一个基于网络的量子动力学教程正在开发中，以使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.