2026-10-14T07:05:21Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33751627 2026-09-14T16:51:35Z portal_1197 item_type_3 month_year_09_2026

Data for MCTDH on-the-fly: efficient grid-based quantum dynamics without pre-computed potential energy surfaces Scott Habershon (1263891) Gareth Richtings (24895747) Potential energy surfaces Quantum theory Singular value decomposition Algorithms Migrated from ePrints We present significant algorithmic improvements to a recently-proposed direct quantum dynamics method, based upon combining well established grid-based quantum dynamics approaches and expansions of the potential energy operator in terms of a weighted sum of Gaussian functions. Specifically, using a sum of low- dimensional Gaussian functions to represent the potential energy surface (PES), combined with a secondary fitting of the PES using singular value decomposition, we show how standard grid-based quantum dynamics methods can be dramatically accelerated without loss of accuracy. This is demonstrated by on-the-fly sim- ulations (using both standard grid-based methods and MCTDH) of both proton transfer on the electronic ground state of salicylaldimine and the non-adiabatic dynamics of pyrazine<br><br>Individual datasets from Figures 1-5 are given in plain text 2026-09-14T16:51:35Z Dataset Dataset 10.82444/warw.33751627.v1 https://figshare.com/articles/dataset/Data_for_MCTDH_on-the-fly_efficient_grid-based_quantum_dynamics_without_pre-computed_potential_energy_surfaces/33751627 CC BY 4.0