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Updated: Jul 10, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Semiclassical initial value representation treatment of a hydrogen bonded complex of rigid water molecules from a
Bilkiss B Issack1, Pierre-Nicholas Roy
1Department of Chemistry, University of Alberta, Edmonton, Alberta, Canada.
Abstract:
A semiclassical initial value representation approach for molecular systems in Cartesian coordinates is combined with a recently proposed time averaging technique [J. Chem. Phys. 118, 7174 (2003)]. It is shown that a single trajectory can yield the zero-point energy of the water dimer with good accuracy for the model chosen when compared to fully constrained Cartesian semiclassical calculations. The convergence with respect to the number of averaging time origins is discussed.
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