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DOE OSTI · 1817835

AEVmod – Atomic Environment Vector Module Documentation

Najm, Habib N.·Yang, Yoona
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Abstract

This report outlines the mathematical formulation for the atomic environment vector (AEV) construction used in the aevmod software package. The AEV provides a summary of the geometry of a molecule or atomic configuration. We also present the formulation for the analytical Jacobian of the AEV with respect to the atomic Cartesian coordinates. The software provides functionality for both the AEV and AEV-Jacobian, as well as the AEV-Hessian which is available via reliance on the third party library Sacado.

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Najm, Habib N., Yang, Yoona. 2021-08-01. AEVmod – Atomic Environment Vector Module Documentation. https://doi.org/10.2172/1817835

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