Interpolating numerically exact many-body wave functions for accelerated molecular dynamics, Molecular dynamics trajectories

Computed molecular dynamics trajectories accompanying the manuscript "Interpolating numerically exact many-body wave functions for accelerated molecular dynamics" by Y. Rath and G. H. Booth

The dataset contains the NVE trajectories in the .xyz file format, as well as videos (as .gif files) showing the nuclear motion of the system displaying one atomic unit timestep per 1/10th of a second (videos for the isolated NVE trajectories).

The computed trajectories for the following systems/force field methods are included:

H2O, simulated with 6-31G, cc-pVDZ, and cc-pVTZ basis sets (eigenvector continuation with with varying training set sizes, reference calculations from FCI (6-31G), and CASCI (cc-pVDZ, cc-pVTZ))

H30 (linear chain) in STO-6G basis (eigenvector continuation with varying training set sizes, DMRG, Hartree-Fock, DFT (PBE functional), GAP (47 training configurations))

H2O-H3O+ in 6-31G basis (eigenvector continuation with varying training set sizes, Hartree-Fock, DFT (B3LYP functional), CCSD)

Zundel thermochemistry in 6-31G basis (trajectories from eigenvector continuation with 100 data points, CCSD, and DFT with PBE and CAM-B3LYP exchange correlation functionals)