Dataset for “The sign problem in density matrix quantum Monte Carlo”

Hayley R Petras; William Z Van Benschoten; Sai Kumar Ramadugu; James J Shepherd

doi:10.25820/data.006152

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Dataset for “The sign problem in density matrix quantum Monte Carlo”

Hayley R Petras, William Z Van Benschoten, Sai Kumar Ramadugu and James J Shepherd

University of Iowa

2021

DOI: 10.25820/data.006152

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DATADICTIONARY_PETRAS2021_README4.85 kBDownload View

Data DictionaryOpen Data Commons Attribution (ODC-By) V1.0, Open Access

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DATASET_Petras2021_README8.46 kBDownload View

READMEOpen Data Commons Attribution (ODC-By) V1.0, Open Access

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DATASTRUCTURE_Petras2021_README596.42 kBDownload View

Open Data Commons Attribution (ODC-By) V1.0, Open Access

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figure1-figure2-20211001T181926Z-001337.53 kBDownload View

Open Data Commons Attribution (ODC-By) V1.0, Open Access

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figure10-20211001T181613Z-001209.47 kBDownload View

Open Data Commons Attribution (ODC-By) V1.0, Open Access

Abstract

This dataset contains the data, plotting scripts and integral files from the the density matrix quantum Monte Carlo (DMQMC), full configuration interaction quantum Monte Carlo (FCIQMC) and full configuration interaction (FCI) simulations of various atoms and molecules, with the interaction picture (IP-DMQMC), initiator (i-IP-DMQMC and i-FCIQMC) and importance sampling adaptions (IS-IP-DMQMC) of the corresponding methods. The systems include equilibrium (0.945110567 Angstroms) and stretched (1.270025398 Angstroms) hydrogen chains (STO-3G), Ne (aug-cc-pVDZ), H2O (cc-pCVDZ), HF (cc-pCVDZ), NaH (cc-pCVDZ), C2 (cc-pVDZ), CH4 (cc-pVDZ), N2 (cc-pVDZ) and stretched N2 (cc-pVDZ). All calculations were performed with the open-source HANDE-QMC package, versions 1.4 and 1.5 (http://www.hande.org.uk) and analyzed with the Python scripts provided therein.

Electronic Structure

Quantum Monte Carlo

Finite Temperature

Sign Problem

Fermions

Density Matrix

Density Matrix Quantum Monte Carlo (DMQMC)

Ab Initio

Details

Title: Subtitle: Dataset for “The sign problem in density matrix quantum Monte Carlo”
Creators: Hayley R Petras - University of Iowa, Chemistry
William Z Van Benschoten - University of Iowa
Sai Kumar Ramadugu - University of Iowa, Research Services
James J Shepherd - University of Iowa, Chemistry
Resource Type: Dataset
Publisher: University of Iowa
DOI: 10.25820/data.006152
Grants: Early Career Research Program (ECRP), DE-SC0021317, United States Department of Energy (United States, Washington) - DOE
Language: English
Date published: 2021
Description methods: Description of methods used for collection/generation of data: - HANDE was used to run all i-FCIQMC, i-IP-DMQMC, IP-DMQMC, FCIQMC, DMQMC and FCI calculations unless otherwise specified in the manuscript Methods for processing the data: - Reblock and finite temperature analysis for HANDE output are done with the scripts provided in the HANDE tools - finite temperature analysis is performed with python using a sum over states method - Data for figures 9, 10 and 11 used a newer version of finite_temp_analysis.py from the pyHANDE tools. This is currently not publicly available but will be made available to the public in the future. Software- or Instrument-specific information needed to interpret the data, including software and hardware version numbers: - All files are readable with any modern text editor - Figure generation, and post-calculation analysis where required is performed with Python 3.6 or newer
Academic Unit: Research Services; Chemistry
Record Identifier: 9984124169502771

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Dataset for “The sign problem in density matrix quantum Monte Carlo”

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