A Reusable Library for Second-Order Orbital Optimization Using the Trust Region Method
arXiv:2509.13931 · doi:10.1021/acs.jctc.5c01576
Abstract
We present a reusable, open-source software implementation of the second-order trust region algorithm in the new OpenTrustRegion library. We apply the implementation to the general-purpose optimization of molecular orbitals in various contexts within electronic-structure theory. Our permissibly licensed implementation can be included in any software package, be it free and open-source, academically licensed closed-source, or commercial. Detailing the implementation in OpenTrustRegion, we present a review of the theory behind trust region-based methods alongside various extensions. We demonstrate the robustness and efficiency of our optimization library with extensive benchmarks for self-consistent field calculations, orbital localization, as well as orbital symmetrization tasks, featuring challenging and pathological systems.
31+20 pages, 5 figures. SI and selected geometries as ancillary files
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