A hierarchic sparse matrix data structure for large-scale Hartree-Fock/Kohn-Sham calculations

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Updated: Jul 14, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Emanuel H Rubensson1, Elias Rudberg, Paweł Sałek

  • 1Department of Physics and Chemistry, University of Southern Denmark, Odense M, Denmark. emanuel@theochem.kth.se

Journal of Computational Chemistry
|May 16, 2007
PubMed

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