Dataset for: How the exchange energy can affect the power laws used to extrapolate the coupled cluster correlation energy to the thermodynamic limit

Tina N Mihm; Laura Weiler; James J Shepherd

doi:10.25820/data.006197

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Dataset for: How the exchange energy can affect the power laws used to extrapolate the coupled cluster correlation energy to the thermodynamic limit

Tina N Mihm, Laura Weiler and James J Shepherd

University of Iowa

05/28/2023

DOI: 10.25820/data.006197

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DATASET_Mihm2022_README7.20 kBDownload View

READMEDescribes the data creators, funding source, abstract, methods, and provides a data and file overview.Open Data Commons Attribution (ODC-By) V1.0, Open Access

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DATADICTIONARY_Mihm2022_README1.80 kBDownload View

READMEList of abbreviations, units of measure, codes or symbols usedOpen Data Commons Attribution (ODC-By) V1.0, Open Access

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DATASTRUCTURE_Mihm2022_README1.53 kBDownload View

READMEFolder, file and description of the data files within the StructureFactors.zip file.Open Data Commons Attribution (ODC-By) V1.0, Open Access

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Mrange_data12.60 kBDownload View

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

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Mrange_data12.60 kBDownload View

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

Abstract

This data set contains the energies and input parameters for coupled cluster singles and doubles (CCSD) calculations run on our uniform electron gas (UEG) system using UEGCCD-DEV, our connectivity twist averaging (cTA) code. The calculations in this data set were run over a range of seven of the densities designated by the Wigner–Seitz radius (rs). This range of calculations included the basis set scan data for the complete basis set (CBS) extrapolations used in the basis set corrections as well as the electron (N) range data for each rs. These were used to obtain the thermodynamic limit (TDL) results for the UEG system described in our paper. Open shell (OS) electron numbers were used for the TDL calculations with a basis set size designated by the ratio fcut^(M) = 2 for all rs. The rs = 1.0 data for basis set size fcut^(E) = 2 for both open and closed shell (CS) electron numbers have also been included so that they can be compared with the new basis set described in the paper. The basis set range calculations used in the paper to calculate the basis set corrections have also been included in this repository. The code used to run all these calculations is a locally modified version of a github repository that we also used in previous work: http://github.com/jamesjshepherd/uegccd. In the paper, the analytical forms of both the correlation transition structure factor and exchange structure factor were used to generate data to create fits for these structure factors. The data obtained from these fits is included. The data set also contains the raw CCSD correlation transition structure factor data for rs = 1.0 and 5.0 that was used obtain the data for the fit to the analytical form for the correlation transition structure factor. The CCSD data included is: a. the original correlation transition structure factor data printed directly from the code and b. the raw data averaged over the same G used in the analytical fit.

coupled cluster singles and doubles

uniform electron gas

connectivity twist averaging

Thermodynamic limit

UEG

CCSD

UEGCCD-DEV

cTA

Basis set corrections

Details

Title: Subtitle: Dataset for: How the exchange energy can affect the power laws used to extrapolate the coupled cluster correlation energy to the thermodynamic limit
Creators: Tina N Mihm - University of Iowa
Laura Weiler - University of Iowa
James J Shepherd - University of Iowa, Chemistry
Contributors: Brian Westra (Data Curator) - University of Iowa, Humanities and Social Sciences/Scholarly Impact
Resource Type: Dataset
Publisher: University of Iowa
DOI: 10.25820/data.006197
Grants: CAREER: Developing Wavefunction-based Quantum Chemistry for Solids, 2045046, National Science Foundation (United States, Alexandria) - NSF
Language: English
Date collected: 04/2022
Date published: 05/28/2023
Academic Unit: Chemistry; Humanities and Social Sciences/Scholarly Impact
Record Identifier: 9984367055902771

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Dataset for: How the exchange energy can affect the power laws used to extrapolate the coupled cluster correlation energy to the thermodynamic limit

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