Scalable Quantum Monte Carlo with Direct-Product Trial Wave Functions

DOI10.5281/zenodo.10836191Zenodo10836191MaRDI QIDQ6696889FDOQ6696889

Dataset published at Zenodo repository.

Hung Hung

Publication date: 19 March 2024

Copyright license: Creative Commons Attribution 4.0 International

Description

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.

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