DIFFREALWAVE: A parallel real wavepacket code for the quantum mechanical calculation of reactive state-to-state differential cross sections in atom plus diatom collisions

DOI10.1016/J.CPC.2008.05.004MaRDI QIDQ711098zbMATHOpenAlexDBLPWikidataFDO

Authors Marlies Hankel, S. C. Smith, Stephen K. Gray, Gabriel G. Balint-Kurti

Publication date 25 October 2010

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

Full work available at URL https://doi.org/10.1016/j.cpc.2008.05.004

zbMATH Keywords

parallel computingquantum dynamicswavepacketsreactive scattering

Mathematics Subject Classification ID

Quantum computation (81P68) Parallel algorithms in computer science (68W10) Software, source code, etc. for problems pertaining to quantum theory (81-04)

Recommendations

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Cites work

• scientific article; zbMATH DE number 3130885 (Why is no real title available?)
• ABC: a quantum reactive scattering program
• An OpenMP/MPI approach to the parallelization of iterative four-atom quantum mechanics
• Dynasol: A visual quantum dynamics package

Cited in

(10)

• Numerical Regge pole analysis of resonance structures in elastic, inelastic and reactive state-to-state integral cross sections
• The UCL distorted wave code
• State-to-state reactive scattering using reactant-product decoupling
• A code for analysis of the fine structure in near-rigid weakly-bonded open-shell complexes that consist of a diatomic radical in a \(^3 \Sigma\) state and a closed-shell molecule
• Computational Science and Its Applications – ICCSA 2004
• Quantum wave packet approach to the Eley-Rideal reactive scattering between a gas phase atom and an adsorbate
• ABC: a quantum reactive scattering program
• DIFFREALWAVE
• WATERWAVES: wave particles dynamics on a complex triatomic potential
• OMEGA code: Calculation of the geometrical parameters of detection systems

Describes a project that uses

Uses Software

• MPI

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