An investigation on the Jacobi-Legendre polynomial expansion for potential-energy-surface fitting of multi-species triatomic systems
Abstract
Abstract In quantum-mechanical studies of few-atom systems the potential energy surface (PES) is usually formulated as an analytical function fitting a representative set of electronic energies computed at different nuclear geometries. While over the past decades several methods have been proposed for both the local and global fitting of three-atom PESs especially in the field of quantum reactive scattering, a new class of PES-fitting schemes has recently emerged in the neighbouring field of machine-learning force fields for molecular and materials science. In this work we focus on the Jacobi-Legendre polynomial (JLP) cluster-expansion approach, recently proposed by Domina et al. [Phys. Rev. B 108, 094102 (2023)] and tested on the modeling of different phases of (single-species) carbon systems. In particular, we set out to investigate to what extent a JLP-based approach can be used in PES fitting for quantum-mechanical studies of multi-species triatomic systems. To this purpose, we select two systems, HeLiH+ and HSO, that exhibit different topographical features in the respective PES. While, as expected, a pure JLP-based fitting scheme faces some difficulties in modeling the interaction at the long range, in the short and medium range a fairly good fit with RMSE of a few meV is obtained. A use case further confirming the accuracy of the fitted PES is provided through bound-state calculations on the HeLiH + system.
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