# Description

This repository contains all the data and calculations that have been used in the following manuscript:

"R. Ovcharenko and B. P. Fingerhut, "Scalable Distributed Memory Implementation of the Quasi-Adiabatic 
Propagator Path Integral", JCTC (2025)".

https://doi.org/10.48550/arXiv.2506.03127

If you use any data from the repository, cite the respective paper.

# Structure

The repository is structured as follows:

For every figure in the manuscript, we created a folder with the corresponding name. In these folders we present: 
(i) the figure itself as a *.pdf file 
(ii) subfolders for every QUAPI calculation used to produce this particular figure
(iii) a text file "refs_to_datasets.dat" providing links between data sets in the figure and respective data subfolders.

Every computing directory contains the following files:

"*quapi.inp" : input used for the hMACGIC-QUAPI code.
"spectral_density*.dat"-files: input files containing information about bath spectral density
"*out"-file : output file produced by the QUAPI code. It contains the time dependence of the reduced density matrix, reduced density matrix norm, number of paths, and memory requirements.
"*Pt*.dat" : real-time dynamics of the system.
"*Sw*.dat" : Fourier transform of the real-time dynamics.

Binary files and (some) scripts used to produce the inputs are not present. If you need them please contact the authors:

R. Ovcharenko: roman.ovcharenko@cup.lmu.de
B. P. Fingerhut: benjamin.fingerhut@cup.lmu.de