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.
Abstract
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.