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.2008.05.004zbMATH Open1197.81015DBLPjournals/cphysics/HankelSGB08OpenAlexW1977518816WikidataQ62568854 ScholiaQ62568854MaRDI QIDQ711098FDOQ711098

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

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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)

Cites Work

• Dynasol: A visual quantum dynamics package
• Title not available (Why is that?)
• ABC: a quantum reactive scattering program
• An OpenMP/MPI approach to the parallelization of iterative four-atom quantum mechanics

Cited In (10)

• The UCL distorted wave code
• ABC: a quantum reactive scattering program
• 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
• DIFFREALWAVE
• Computational Science and Its Applications – ICCSA 2004
• WATERWAVES: wave particles dynamics on a complex triatomic potential
• OMEGA code: Calculation of the geometrical parameters of detection systems
• Quantum wave packet approach to the Eley-Rideal reactive scattering between a gas phase atom and an adsorbate
• Numerical Regge pole analysis of resonance structures in elastic, inelastic and reactive state-to-state integral cross sections
• State-to-state reactive scattering using reactant-product decoupling

Uses Software

• MPI

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