Releases: AkimovLab/Project_Bohmian
v3.0.0
Data and scripts for the "Stable Direct Dynamics with Quantum Potential: Lorentzian Trajectory Basis Function is All You Need" manuscript.
In this revision, different initial conditions are chosen, a new model (Model III) is added.
The sigma parameter of the Lorentzian TBFs is now chosen for the Bohmian ensemble to match the total energy of quantum wavepacket.
Calculations are run with smaller time-step.
Convergence study with respect to the number of trajectories is added
Better plotting is added, some fixes in the probability density profiles are included.
Full Changelog: v2.0.0...v3.0.0
v2.0.0
Data and scripts for the "Stable Direct Dynamics with Quantum Potential: Lorentzian Trajectory Basis Function is All You Need" manuscript.
In this revision, the previously-used form of Lorentzian TBF is changed to a normalizable multivariate Cauchy-Lorentzian form, which also introduces better coupling of different nuclear DOFs and has better symmetry. It also leads to better agreement of Bohmian dynamics with the exact results for both models.
New analysis of data is added - plotting quantum potential and probability density contours, as well as the profiles of the probability density for both dimensions.
Finally, this repository also includes the .pt (PyTorch tensor) files containing the results of classical, Bohmian, and quantum simulations in digital form and ready to be plotted.
Full Changelog: v1.0.0...v2.0.0