High-dimensional quantum dynamics of molecules on surfaces: A massively parallel implementation

DOI10.1016/S0010-4655(01)00445-3MaRDI QIDQ1348043zbMATH OpenFDO

Authors V. Pereyra

Publication date 15 May 2002

Published in Computer Physics Communications (Search for Journal in Brave)

zbMATH Keywords

photodesorptionquantum dynamical wave packet calculationsspeedup analysis of the timing and scaling propertiesSplit and Chebyshev schemes

Mathematics Subject Classification ID

Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Molecular physics (81V55) Software, source code, etc. for problems pertaining to quantum theory (81-04)

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Cites work

• scientific article; zbMATH DE number 707679 (Why is no real title available?)
• scientific article; zbMATH DE number 274379 (Why is no real title available?)
• A comparison of different propagation schemes for the time dependent Schrödinger equation
• Development of Parallel Methods for a $1024$-Processor Hypercube
• Fully coupled six-dimensional calculations of rovibrational eigenstates of floppy four-atom molecules
• Parallel implementation of a pseudo-spectral calculation of molecular energy levels: Application to the water dimer \((H_2O)_2\)
• Parallel strategies for four-atom quantum dynamics calculations
• Solution of the Schrödinger equation by a spectral method
• Vibrational eigenstates of four-atom molecules: A parallel strategy employing the implicitly restarted Lanczos method

Cited in

(6)

• Time-dependent wave packet calculations on parallel computers: A new and efficient algorithm for evaluating \(\overline{H}\psi\)
• Parallel methods for high-dimensional quantum dynamics
• An OpenMP/MPI approach to the parallelization of iterative four-atom quantum mechanics
• Large nonadiabatic quantum molecular dynamics simulations on parallel computers
• Massively parallel implementation and approaches to simulate quantum dynamics using Krylov subspace techniques
• Incorporating surface polarization effects into large-scale coarse-grained molecular dynamics simulation

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