Assessing Nonadiabatic Dynamics Methods in Long Timescales

In this study, we employ the multiconfiguration time-dependent Hartree (MCTDH) and its multi-layer variants (ML-MCTDH), ab initio multiple spawning (AIMS), and fewest-switches surface hopping (FSSH) methodologies to simulate the excited-state dynamics of a weakly-coupled multi-dimensional (10 dimensional) Spin-Boson model Hamiltonian designed for a long timescale decay behavior. The pre-print of the article can be found at https://chemrxiv.org/engage/chemrxiv/article-details/66f68454cec5d6c142647b0a MUKHERJEE S, Lassmann Y, Mattos RS, Demoulin B, Curchod BFE, Barbatti M. Assessing Nonadiabatic Dynamics Methods in Long Timescales. ChemRxiv. 2024; doi:10.26434/chemrxiv-2024-j7xxl The dataset contains MCTDH.tar.bz2 - 10 sets of text files for MCTDH simulations ML-MCTDH.tar.vz2 - 10 sets of text files for ML-MCTDH simulations DC-FSSH.tar.bz2 - HDF5 output files for 2000 independent decoherence-corrected FSSH trajectories and a Python script for Wigner Sampling initial conditions CSS-AIMS.tar.gz - output text files for 44 independent cannibalistic stochastic selection approach of AIMS trajectories