Dataset for "Accelerating convergence to the thermodynamic limit with twist angle selection applied to methods beyond many-body perturbation theory”

Tina N Mihm; William Z. Van Benschoten; James J Shepherd

doi:10.25820/data.006137

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Dataset for "Accelerating convergence to the thermodynamic limit with twist angle selection applied to methods beyond many-body perturbation theory”

Tina N Mihm, William Z. Van Benschoten and James J Shepherd

University of Iowa

2021

DOI: 10.25820/data.006137

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txt

DATASET_Mihm2020_README7.05 kBDownload View

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

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DATADICTIONARY_Mihm2021_README3.55 kBDownload View

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

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CCD9.49 kBDownload View

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

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iFCIQMC_Collected_Data7.71 MBDownload View

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

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DATASTRUCTURE_Mihm2020_README34.82 kBDownload View

READMEFile listings and descriptions for data files in the iFCIQMC_Collected_Data zip archive.Open Data Commons Attribution (ODC-By) V1.0, Open Access

Abstract

This data set contains text files with inputs and energy outputs for the coupled cluster doubles (CCD) calculations run using our connectivity twist averaging (cTA) code, UEGDEV; as well as text files with inputs and energy outputs used for initiator full configuration interaction quantum Monte Carlo (i-FCIQMC) simulations of the uniform electron gas (UEG) along with graphs as pdfs that show the convergence of the iFCIQMC calculations. The CCD data includes the electron (N) range data, basis set (M) range data and the density (rs) range data used for comparisons with the i-FCIQMC data. The code use to run all CCD calculations is a locally modified version of a github repository used in previous work http://github.com/jamesjshepherd/uegccd. The initiator full configuration interaction quantum Monte Carlo simulations were performed using the open-source HANDE-QMC package (http://www.hande.org.uk), and analyzed with in-group scripts not provided. The QMC parameters, electron number (N), basis set number (M) and density (rs) can be found in the inputs of HANDE-QMC included in the text files.

Electronic Structure

Coupled Cluster Doubles (CCD) Theory

Singe Twist Angle

Connectivity Twist Averaging (cTA)

Twist Averaging

Initiator Full Configuration Interaction Quantum Monte Carlo (i-FCIQMC)

Details

Title: Subtitle: Dataset for "Accelerating convergence to the thermodynamic limit with twist angle selection applied to methods beyond many-body perturbation theory”
Creators: Tina N Mihm
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.006137
Language: English
Date published: 2021
Academic Unit: Chemistry
Record Identifier: 9984006800302771

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Dataset for "Accelerating convergence to the thermodynamic limit with twist angle selection applied to methods beyond many-body perturbation theory”

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