SGER: Bipolar Quantum Trajectory Simulations

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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.