Wavepacket Simulations Using the Quantum Trajectory Method with Loop Scheduling

Carino, R.L., Banicescu, I., Vadapalli, R. K., Weatherford, C. A., Dubreus, T., & Zhu, J. (2003). Wavepacket Simulations Using the Quantum Trajectory Method with Loop Scheduling. Proc. 2003 High Performance Computing Symposium, Advanced Simulation Technologies Conference. Society for Computer Simulation International. 93-99.

Time-dependent wavepackets are widely used to model various phenomena in physics. One approach in simulating the wavepacket dynamics is the quantum trajectory method (QTM). Based on the hydrodynamic formulation of quantum mechanics, the QTM solves the equations governing the wavepacket propagation using a computationally-intensive moving least squares algorithm. This paper describes an implementation of the QTM on a message-passing environment. Loop scheduling is integrated into the QTM for parallelization and load balancing. Analysis of the parallel overhead indicates the scalability of this integrated strategy. Results of timing experiments on a cluster of symmetric multiprocessors are presented to confirm that the code achieves significant reductions in overall simulation time.