(360aa) The Chebyshev Interaction Model for Efficient Simulations (ChIMES): Machine-Learned Interatomic Models for Quantum-Accurate Reactive Simulation
AIChE Annual Meeting
2022 Annual Meeting
Computational Molecular Science and Engineering Forum
Poster Session: Computational Molecular Science and Engineering Forum
Tuesday, November 15, 2022 - 3:30pm to 5:00pm
In this work, we present the Chebyshev Interaction Model for Efficient Simulations (ChIMES), a new reactive force field and fitting framework that retains most of the accuracy of DFT while decreasing computational requirements by several orders of magnitude. ChIMES models are comprised of n-body atomic interactions constructed from linear combinations of Chebyshev polynomials, and are entirely linear in fitting coefficients. Thus, model parameters can be rapidly generated by force matching to short DFT trajectories. Model details will be presented as will application to a variety of systems.
This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. Document release number LLNL-ABS-746816.