
arXiv: 1208.2407
The Trotter-Suzuki approximation leads to an efficient algorithm for solving the time-dependent Schr��dinger equation. Using existing highly optimized CPU and GPU kernels, we developed a distributed version of the algorithm that runs efficiently on a cluster. Our implementation also improves single node performance, and is able to use multiple GPUs within a node. The scaling is close to linear using the CPU kernels, whereas the efficiency of GPU kernels improve with larger matrices. We also introduce a hybrid kernel that simultaneously uses multicore CPUs and GPUs in a distributed system. This kernel is shown to be efficient when the matrix size would not fit in the GPU memory. Larger quantum systems scale especially well with a high number nodes. The code is available under an open source license.
11 pages, 10 figures
FOS: Computer and information sciences, Quantum Physics, J.2, Computer Science - Distributed, Parallel, and Cluster Computing, FOS: Physical sciences, Distributed, Parallel, and Cluster Computing (cs.DC), Computational Physics (physics.comp-ph), Quantum Physics (quant-ph), Physics - Computational Physics
FOS: Computer and information sciences, Quantum Physics, J.2, Computer Science - Distributed, Parallel, and Cluster Computing, FOS: Physical sciences, Distributed, Parallel, and Cluster Computing (cs.DC), Computational Physics (physics.comp-ph), Quantum Physics (quant-ph), Physics - Computational Physics
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