Gaussian Process Model for Collision Dynamics of Complex Molecules

Physical Review Letters
Jie Cui, Roman V Krems

Abstract

We show that a Gaussian process model can be combined with a small number (of order 100) of scattering calculations to provide a multidimensional dependence of scattering observables on the experimentally controllable parameters (such as the collision energy or temperature) as well as the potential energy surface (PES) parameters. For the case of Ar-C_{6}H_{6} collisions, we show that 200 classical trajectory calculations are sufficient to provide a ten-dimensional hypersurface, giving the dependence of the collision lifetimes on the collision energy, internal temperature, and eight PES parameters. This can be used for solving the inverse scattering problem, for the efficient calculation of thermally averaged observables, for reducing the error of the molecular dynamics calculations by averaging over the PES variations, and for the analysis of the sensitivity of the observables to individual parameters determining the PES. Trained by a combination of classical and quantum calculations, the model provides an accurate description of the quantum scattering cross sections, even near scattering resonances.

References

Jun 17, 2010·Physical Chemistry Chemical Physics : PCCP·David PattersonJohn M Doyle
Feb 11, 2012·The Journal of Chemical Physics·Zhiying Li, Eric J Heller
Jul 19, 2012·The Journal of Chemical Physics·Yu V SuleimanovR V Krems
Dec 3, 2013·Physical Review Letters·Maykel L González-Martínez, Jeremy M Hutson
Sep 15, 2014·The Journal of Chemical Physics·Zhiying LiEric J Heller

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Citations

Oct 27, 2016·The Journal of Chemical Physics·N Balakrishnan
Nov 17, 2015·The Journal of Chemical Physics·J Loreau, A van der Avoird
Mar 14, 2017·The Journal of Physical Chemistry. a·Brian KolbHua Guo
Jan 6, 2018·Physical Review Letters·G F Bertsch, Derek Bingham
Jul 2, 2018·The Journal of Chemical Physics·Gunnar Schmitz, Ove Christiansen
Apr 8, 2019·The Journal of Chemical Physics·Gunnar SchmitzOve Christiansen
Sep 24, 2020·The Journal of Chemical Physics·Hiroki SugisawaR V Krems
May 16, 2018·Physical Review. E·Philippe SchraftRigoberto Hernandez
Jul 1, 2019·The Journal of Chemical Physics·Gunnar SchmitzOve Christiansen
Aug 23, 2019·Physical Chemistry Chemical Physics : PCCP·Zijiang YangMaodu Chen
Nov 4, 2020·The Journal of Chemical Physics·Z DengR V Krems
Aug 6, 2021·Journal of Chemical Theory and Computation·Zachary MorrowElena Jakubikova
Feb 8, 2019·The Journal of Physical Chemistry. B·Matthias FeldmaierRigoberto Hernandez
Aug 14, 2021·Chemical Reviews·Bing Huang, O Anatole von Lilienfeld
May 1, 2019·The Journal of Physical Chemistry. a·Chang LiuElena Jakubikova
Oct 22, 2019·The Journal of Physical Chemistry. B·Zachary MorrowElena Jakubikova

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