Geodesic interpolation for reaction pathways

Zhu, Xiaolei; Thompson, Keiran C.; Martínez, Todd J.

doi:10.1063/1.5090303

Title: Geodesic interpolation for reaction pathways

Journal Article · Mon Apr 22 00:00:00 EDT 2019 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5090303· OSTI ID:1528918

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Stanford Univ., Stanford, CA (United States). Dept. of Chemistry and SLAC National Accelerator Lab

The development of high throughput reaction discovery methods such as the ab initio nanoreactor demands massive numbers of reaction rate calculations through the optimization of minimum energy reaction paths. These are often generated from interpolations between the reactant and product endpoint geometries. Unfortunately, straightforward interpolation in Cartesian coordinates often leads to poor approximations that lead to slow convergence. In this work, we reformulate the problem of interpolation between endpoint geometries as a search for the geodesic curve on a Riemannian manifold. We show that the perceived performance difference of interpolation methods in different coordinates is the result of an implicit metric change. Accounting for the metric explicitly allows us to obtain good results in Cartesian coordinates, bypassing the difficulties caused by redundant coordinates. Using only geometric information, we are able to generate paths from reactants to products which are remarkably close to the true minimum energy path. In conclusion, we show that these geodesic paths are excellent starting guesses for minimum energy path algorithms.

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Research Organization:: SLAC National Accelerator Laboratory (SLAC), Menlo Park, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-76SF00515; N00014-16-1-2557; N00014-17-1-2875

OSTI ID:: 1528918

Journal Information:: Journal of Chemical Physics, Vol. 150, Issue 16; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 36 works

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