2026-10-13T05:52:06Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33897442 2026-09-17T14:29:29Z portal_1197 item_type_3 month_year_09_2026

Data for Tethered Gaussian wavepackets for quantum dynamics simulations : sticking together for better convergence Lidice Cruz-Rodriguez (21550952) Scott Habershon (1263891) Gaussian processes Wave packets Quantum theory Migrated from ePrints Standard Gaussian products are frequently employed as a basis to represent potential energy surfaces (PESs) or time-dependent wavefunctions. The effective `volume' of standard Gaussian products decreases as dimensionality $f$ increases, meaning that rapidly-growing basis sets are required to obtain accurate results as $f$ grows. Here, we show that the flexibility inherent in Gaussian-based simulations allows development of new basis sets in which behavior at higher-dimensionality is improved. For the case of PES regression, we first show that recasting Gaussian basis functions in an `additive' form improves fitting convergence in higher-dimensional problems. Taking inspiration from these PES regression studies, we then propose two new Gaussian wavepacket (GWP) basis functions - stretched and tether GWPs - for quantum dynamics simulations. When combined with careful choice of initial GWP conditions, we find that tethered GWP basis sets, in particular, improve convergence of predicted time-dependent observables compared to standard product GWPs. The new GWP basis sets proposed here are readily compatible with all previous GWP-based quantum dynamics strategies, opening a path towards more accurate predictions with smaller basis sets. 2026-09-17T14:29:29Z Dataset Dataset 10.82444/warw.33897442.v1 https://figshare.com/articles/dataset/Data_for_Tethered_Gaussian_wavepackets_for_quantum_dynamics_simulations_sticking_together_for_better_convergence/33897442 CC BY 4.0