An OpenMP/MPI approach to the parallelization of iterative four-atom quantum mechanics

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

Mathematics Subject Classification ID

Parallel algorithms in computer science (68W10) Computational methods for problems pertaining to quantum theory (81-08)

Related Items (2)

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

• MPI

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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