AEVmod – Atomic Environment Vector Module Documentation
- Sandia National Lab. (SNL-CA), Livermore, CA (United States)
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
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.
- Research Organization:
- Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States); Sandia National Laboratories (SNL-CA), Livermore, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division; USDOE National Nuclear Security Administration (NNSA)
- DOE Contract Number:
- NA0003525
- OSTI ID:
- 1817835
- Report Number(s):
- SAND2021-9473; 698865
- Country of Publication:
- United States
- Language:
- English
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