2026-10-14T08:21:09Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33731608 2026-09-14T11:01:28Z portal_1197 item_type_3 month_year_09_2026

Data for Direct grid-based quantum dynamics on propagated diabatic potential energy surfaces Scott Habershon (1263891) Gareth Richings (24877405) Quantum theory Spectrum analysis Femtochemistry Migrated from ePrints We present a method for performing non-adiabatic, grid-based nuclear quantum dynamics calculations using diabatic potential energy surfaces (PESs) generated “on-the-fly”. Gaussian process regression is used to interpolate PESs by using electronic structure energies, calculated at points in configuration space determined by the nuclear dynamics, and diabatising the results using the propagation diabatisation method reported recently (Richings and Worth, 2015). Our new method is successfully demonstrated using a grid-based approach to model the non-adiabatic dynamics of the butatriene cation. Overall, our scheme offers a route towards accurate quantum dynamics on diabatic PESs learnt on-the-fly.<br><br>This directory contains data from figures 2 and 3 2017-03-03T00:00:00Z Dataset Dataset 10.82444/warw.33731608.v1 https://figshare.com/articles/dataset/Data_for_Direct_grid-based_quantum_dynamics_on_propagated_diabatic_potential_energy_surfaces/33731608 CC BY 4.0