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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Linear scaling computation of forces for the domain-decomposition linear Poisson-Boltzmann method

Abhinav Jha1, Michele Nottoli1, Aleksandr Mikhalev2

  • 1Institute of Applied Analysis and Numerical Simulation, Universität Stuttgart, Pfaffenwaldring 57, 70569 Stuttgart, Germany.

The Journal of Chemical Physics
|March 15, 2023
PubMed

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