Integrated Reaction Path Processing from Sampled Structure Sequences

Abstract

Sampled structure sequences obtained, for instance, from real-time reactivity explorations or first-principles molecular dynamics simulations contain valuable information about chemical reactivity. Eventually, such sequences allow for the construction of reaction networks that are required for the kinetic analysis of chemical systems. For this purpose, however, the sampled information must be processed to obtain stable chemical structures and associated transition states. The manual extraction of valuable information from such reaction paths is straightforward but unfeasible for large and complex reaction networks. For real-time quantum chemistry, this implies automatization of the extraction and relaxation process while maintaining immersion in the virtual chemical environment. Here, we describe an efficient path processing scheme for the on-the-fly construction of an exploration network by approximating the explored paths as continuous basis-spline curves.

19 pages, 8 figures

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• Minimum Energy Paths and Transition States by Curve Optimization
• Comprehensive Analysis of the Neglect of Diatomic Differential Overlap Approximation
• Electronic specific heat capacities and entropies from density matrix quantum Monte Carlo using Gaussian process regression to find gradients of noisy data