Bridging the Gap between Direct Dynamics and Globally Accurate Reactive Potential Energy Surfaces Using Neural Networks

The Journal of Physical Chemistry Letters
Yaolong ZhangBin Jiang

Abstract

Direct dynamics simulations become increasingly popular in studying reaction dynamics for complex systems where analytical potential energy surfaces (PESs) are unavailable. Yet, the number and/or the propagation time of trajectories are often limited by high computational costs, and numerous energies and forces generated on-the-fly become wasted after simulations. We demonstrate here an example of reusing only a very small portion of existing direct dynamics data to reconstruct a 90-dimensional globally accurate reactive PES describing the interaction of CO2 with a movable Ni(100) surface based on a machine learning approach. In addition to reproducing previous results with much better statistics, we predict scattering probabilities of CO2 at the state-to-state level, which is extremely demanding for direct dynamics. We propose this unified way to investigate gaseous and gas-surface reactions of medium size, initiating with hundreds of preliminary direct dynamics trajectories, followed by low-cost and high-quality simulations on full-dimensional analytical PESs.

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Citations

May 17, 2019·The Journal of Chemical Physics·Bin Jiang, Hua Guo
Jun 4, 2020·The Journal of Chemical Physics·Pavlo O DralGábor Csányi
Mar 19, 2021·The Journal of Physical Chemistry. a·Alejandro Rivero SantamaríaJ Iñaki Juaristi
Apr 23, 2021·Physical Chemistry Chemical Physics : PCCP·Geert-Jan Kroes
Jul 20, 2021·Journal of Chemical Theory and Computation·Alfredo Serrano JiménezMaite Alducin
Oct 28, 2020·The Journal of Physical Chemistry. a·Muhammad Ardiansyah, Kurt R Brorsen
Oct 7, 2020·Chemical Reviews·Sergei Manzhos, Tucker Carrington
Jan 14, 2020·The Journal of Physical Chemistry. a·Xi Chen, C Franklin Goldsmith
Nov 19, 2019·The Journal of Physical Chemistry Letters·Qinghua LiuBin Jiang
Sep 21, 2019·The Journal of Physical Chemistry Letters·Rongrong YinBin Jiang
Aug 14, 2020·The Journal of Physical Chemistry. a·Yongfa ZhuMinghui Yang
Mar 4, 2020·The Journal of Physical Chemistry Letters·Pavlo O Dral
Oct 28, 2021·The Journal of Physical Chemistry Letters·Peter S RiceP Hu
Dec 18, 2021·The Journal of Physical Chemistry Letters·Nick Gerrits

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