An OpenMP/MPI approach to the parallelization of iterative four-atom quantum mechanics
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Publication:709689
DOI10.1016/j.cpc.2004.11.001zbMath1196.68315OpenAlexW1983146559MaRDI QIDQ709689
Evelyn M. Goldfield, Dmitry M. Medvedev, Stephen K. Gray
Publication date: 18 October 2010
Published in: Computer Physics Communications (Search for Journal in Brave)
Full work available at URL: https://doi.org/10.1016/j.cpc.2004.11.001
Parallel algorithms in computer science (68W10) Computational methods for problems pertaining to quantum theory (81-08)
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Parallel methods for high-dimensional quantum dynamics ⋮ DIFFREALWAVE: A parallel real wavepacket code for the quantum mechanical calculation of reactive state-to-state differential cross sections in atom plus diatom collisions
Uses Software
Cites Work
- Computing eigenvalues of very large symmetric matrices. An implementation of a Lanczos algorithm with no reorthogonalization
- Time-dependent wave packet calculations on parallel computers: A new and efficient algorithm for evaluating \(\overline{H}\psi\)
- High-dimensional quantum dynamics of molecules on surfaces: A massively parallel implementation
- Parallel strategies for four-atom quantum dynamics calculations
- Computational granularity and parallel models to scale up reactive scattering calculations
- Parallel implementation of a pseudo-spectral calculation of molecular energy levels: Application to the water dimer \((H_2O)_2\)
- Bound and quasi-bound rotation-vibrational states using massively parallel computers
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