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Updated: Jun 4, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Long-Range Corrections for Molecular Simulations with Three-Body Interactions
Isabel Nitzke1, Sergey V Lishchuk1, Jadran Vrabec1
1Thermodynamics, Technische Universität Berlin, 10587 Berlin, Germany.
Abstract:
Due to their computational intensity, long-range corrections of three-body interactions are particularly desirable, while there is no consensus of how to devise a cutoff scheme. A cutoff correction scheme for three-body interactions in molecular simulations is proposed that does not rest on complex integrals and can be implemented straightforwardly. For a limited number of configurations, the three-body interactions are evaluated for a desired and a very large cutoff radius to determine the required corrections.
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