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

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Communication: Newton homotopies for sampling stationary points of potential energy landscapes

Dhagash Mehta1, Tianran Chen2, Jonathan D Hauenstein1

  • 1Department of Applied and Computational Mathematics and Statistics, University of Notre Dame, Notre Dame, Indiana 46556, USA.

The Journal of Chemical Physics
|October 3, 2014
PubMed

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