Scalable Quantum Monte Carlo with Direct-Product Trial Wave Functions

This Zenodo deposit provides a comprehensive collection of raw data, processed data, and scripts associated with the research paper available at https://arxiv.org/abs/2306.15186.

Contents:

- data.zip includes all the QMCpack inputs and outputs, which can be used in the blocking analysis to obtain the AFQMC energy. Processed Data "SI for DP-MSD-AFQMC.xlsx" contains the AFQMC results after the blocking analysis in XLSX format. "SI for DP-MSD-AFQMC.xlsx" also includes the energies from all other methods presented in the paper.

- scripts.zip contains all the Python scripts used in running calculations for the paper. This includes scripts to generate LAS-AFQMC and CAS-AFQMC trials (under scripts/utils) in QMCpack format, as well as inputs for each compound.