OpenKIM Username: erhart
OpenKIM User ID: 49b4cbc5-706d-457f-9b77-e7c08bade0ba
Description of Work —
I have extensive experience with several different types of interatomic potential formats, in particular for multi-component systems. Specifically, I have developed a number of potentials based on the analytic bond-order potential (ABOP) formalism as well as the versions of the embedded atom method (EAM) suitable for alloys. I also work on the implementation and application of these potentials not only in molecular dynamics and statics simulations but Monte Carlo simulations. More recently, our activities in this area are focused on the development of efficient codes for potential construction that enable the rapid and at least semi-automated generation of potentials for targeted applications.
In particular, we have developed the atomicrex code (https://atomicrex.org), which provides a powerful tool for constructing various interatomic potential models including but not limited to e.g., EAM, MEAM, ABOP, and Stillinger-Weber potentials.
Si, C, Si-C (ABOP)
W, C, H, W-C, W-C-H (ABOP)
Zn, O, Zn-O (ABOP)
Fe, Pt, Fe-Pt (ABOP)
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