Geometry optimization speedup through a geodesic approach to internal coordinates

Hermes, Eric D.; Sargsyan, Khachik; Najm, Habib N.; Zádor, Judit

doi:10.1063/5.0060146

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Geometry optimization speedup through a geodesic approach to internal coordinates

Hermes, Eric D.·Sargsyan, Khachik·Najm, Habib N.·Zádor, Judit

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Abstract

We present a new geodesic-based method for geometry optimization in a basis set of redundant internal coordinates. Overall, our method updates the molecular geometry by following the geodesic generated by a displacement vector on the internal coordinate manifold, which dramatically reduces the number of steps required to converge to a minimum. Our method can be implemented in any existing optimization code, requiring only implementation of derivatives of the Wilson B-matrix and the ability to numerically solve an ordinary differential equation.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY Atomistic simulations Coordinate transformations Differential geometry Energy minimization Molecular geometry Newton Raphson method Optimization algorithms Riemannian geometry

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Hermes, Eric D., Sargsyan, Khachik, Najm, Habib N., Zádor, Judit. 2021-09-07. Geometry optimization speedup through a geodesic approach to internal coordinates. https://doi.org/10.1063/5.0060146

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