Dataset for “Piecewise Interaction Picture Density Matrix Quantum Monte Carlo”

William Z Van Benschoten; James J Shepherd

doi:10.25820/data.006172

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Dataset for “Piecewise Interaction Picture Density Matrix Quantum Monte Carlo”

William Z Van Benschoten and James J Shepherd

University of Iowa

05/20/2022

DOI: 10.25820/data.006172

Files and links (54)

txt

DATASET_VanBenschoten2022_README8.67 kBDownload View

READMEDescription of the data and file overview, relationship between files, file types, variables, creators, funding, and data reproducibility.Open Data Commons Attribution (ODC-By) V1.0, Open Access

csv

DATADICTIONARY_VanBenschoten2022_README7.23 kBDownload View

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

csv

DATASTRUCTURE_VanBenschoten2022_README3.31 MBDownload View

Describes file organization within the zipped folders of files.Open Data Commons Attribution (ODC-By) V1.0, Open Access

zip

Be-DMQMC-Nw5E514.41 MBDownload View

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

zip

BeH2-betaT001-PIP-DMQMC-Nw1E715.04 MBDownload View

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

Abstract

This dataset contains finite temperature electronic structure data for a variety of benchmark molecular systems which can be diagonalized. The data are generated using the DMQMC, IP-DMQMC, PIP-DMQMC, ft-FCI and THF methods. As well, benchmark data are generated for the H2O and CH4 molecules which are much greater in computational demand and so were not treated with FCI. This data was collected and discussed in the manuscript "Piecewise interaction picture density matrix quantum Monte Carlo", see https://doi.org/10.1063/5.0094290 for more details.

Chemical Physics

Electronic Structure

Quantum Monte Carlo

Finite temperature

ab initio

Density matrix

Methods and Algorithms

Details

Title: Subtitle: Dataset for “Piecewise Interaction Picture Density Matrix Quantum Monte Carlo”
Creators: William Z Van Benschoten - University of Iowa
James J Shepherd - University of Iowa, Chemistry
Resource Type: Dataset
Publisher: University of Iowa
DOI: 10.25820/data.006172
Grants: Early Career Research Program (ECRP), DE-SC0021317, United States Department of Energy (United States, Washington) - DOE
Grant note: This research also used resources from the University of Iowa and the resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 (computer time for calculations only).
Date collected: 04/2022
Date published: 05/20/2022
Academic Unit: Chemistry
Record Identifier: 9984240535802771

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Dataset for “Piecewise Interaction Picture Density Matrix Quantum Monte Carlo”

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