Running scripts for the MQC and quantum dynamics, Jupyter notebooks for plotting, and selected data
recipes
This folder contains recipes of each MQC method defining necessary parameters
0-EXACT
exact-model.py - Script for running QD calculations
QD_reference.tar.bz2 - Compressed data of QD
1-ITMQC_and_other_methods
NAMD-model.py - Script for running various MQC methods
MQC_quantities.tar.bz2 - Compressed data for trajectory-averaged positions, coherences, populations over time MSE.tar.bz2 - Compressed data containing mean-square errors of coherences and populations
Plot_quantities.ipynb - Notebook for plotting trajectory-averaged data vs. QD reference Accuracy_assessment.ipynb - Notebook for plotting the accuracy metrics Plot_snapshots.ipynb - Notebook for plotting the snapshots of specific time steps, featuring the TDPES from MQC dynamics and QD
2-ITMQC_without_BC
This is for the ITMQC dynamics without the BC algorithm. The structure is similar to 1-ITMQC_and_other_methods.
3-ITMQC_TD_widths
This is for the ITMQC dynamics within the td width approximation X, X = Subotnik, Schwartz_1 (w^2 = 1), Schwartz_2 (w^2 = 4), Schwartz_3 (w^2 = 9).
The structure is similar to 1-ITMQC_and_other_methods.