ElVibRot-MPI: parallel quantum dynamics with Smolyak algorithm for
general molecular simulation
- URL: http://arxiv.org/abs/2111.13655v2
- Date: Fri, 3 Dec 2021 16:05:42 GMT
- Title: ElVibRot-MPI: parallel quantum dynamics with Smolyak algorithm for
general molecular simulation
- Authors: Ahai Chen, Andr\'e Nauts, David Lauvergnat
- Abstract summary: A parallelized quantum dynamics package using the Smolyak algorithm for general molecular simulation is introduced.
The program has no limitation of the Hamiltonian form and provides high flexibility on the simulation setup to adapt to different problems.
- Score: 0.0
- License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
- Abstract: A parallelized quantum dynamics package using the Smolyak algorithm for
general molecular simulation is introduced in this work. The program has no
limitation of the Hamiltonian form and provides high flexibility on the
simulation setup to adapt to different problems. Taking advantage of the
Smolyak sparse grids formula, the simulation could be performed with high
accuracy, and in the meantime, impressive parallel efficiency. The capability
of the simulation could be up to tens of degrees of freedom. The implementation
of the algorithm and the package usage are introduced, followed by typical
examples and code test results.
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