SBH trajectories data

Datasets containing the four trajectories of long timescale dynamics (t = 1 ns) all starting from the same initial conditions. The simulations were performed with the development version of Newton-X program for an analytical Spin-Boson model system (33 dimensions).<br><br>The protocol adopted to compute each trajectory is described below:<br>- Trajectory 1 (dyn_traj1_Benchmark.h5): Benchmark dataset where the trajectory is propagated with a tiny timestep, Dt = 0.01 fs.<br>- Trajectory 2 (dyn_traj2_large_dt.h5): This trajectory has the largest timestep acceptable for integration of the classical equation of motions, Dt = 0.5 fs.<br>- Trajectory 3 (dyn_traj3_noise_1e-7.h5): Noise trajectory dataset computed by adding a random fluctuation of r = 10⁻⁷ Hartree/Bohr to the SBH adiabatic forces, where r is a uniform random number between 0 and 1. Dt = 0.5 fs.<br>- Trajectory 4 (dyn_traj4_noise_1e-5.h5): Same as trajectory 3 but with the noise level increased to r = 10⁻⁵ Hartree/Bohr added to the SBH adiabatic forces. Dt = 0.5 fs.