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Open Quantum Systems Decoherence Quantum Chemistry Quantum Simulation

ElVibRot-MPI: parallel quantum dynamics with Smolyak algorithm for general molecular simulation

arXiv
Authors: Ahai Chen, André Nauts, David Lauvergnat

Year

2021

Paper ID

41247

Status

Preprint

Abstract Read

~2 min

Abstract Words

96

Citations

N/A

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.

Why This Paper Matters

  • This paper contributes to the Quantum Simulation research area in the Quantum Articles archive.
  • It adds a 2021 reference point for readers tracking recent quantum research.
  • A parallelized quantum dynamics package using the Smolyak algorithm for general molecular simulation is introduced in this work.

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References & Citation Signals

[1] DOI https://doi.org/arXiv:2111.13655 [2] arXiv https://arxiv.org/abs/2111.13655 [3] Publisher https://arxiv.org/abs/2111.13655

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