Dataset for "Using Density Matrix Quantum Monte Carlo for Calculating Exact-on-Average Finite-Temperature Energies for ab Initio Hamiltonians in a Finite Basis Set"

Hayley R Petras; Sai Kumar Ramadugu; Fionn D Malone; James J Shepherd

doi:10.25820/data.006116

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Dataset for "Using Density Matrix Quantum Monte Carlo for Calculating Exact-on-Average Finite-Temperature Energies for ab Initio Hamiltonians in a Finite Basis Set"

Hayley R Petras, Sai Kumar Ramadugu, Fionn D Malone and James J Shepherd

University of Iowa

03/31/2020

DOI: 10.25820/data.006116

Files and links (10)

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Be-MIDI1.50 MBDownload View

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

zip

Be-plus-MIDI581.97 kBDownload View

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

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DATASET_USINGDMQMC_petras2020_readme6.60 kBDownload View

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

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DATASTRUCTURE_USINGDMQMC_petras20208.52 kBDownload View

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

zip

H2O-STO-6G2.88 MBDownload View

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

Abstract

This data set contains inputs, outputs and integral files used for initiator density matrix quantum Monte Carlo (i-DMQMC) simulations of various atoms and molecules with and without the interaction picture. These include the beryllium atom (STO-3G); H2O (STO-3G or STO-6G); and H10 (1.786 a.u. and 2.4 a.u., STO-3G). The H10 integral files are not included since they were from other authors (https://doi.org/10.1021/acs.jctc.8b00569). Full configuration interaction calculations are also included as appropriate. The H2O and beryllium atom integral files are also included and were generated with PySCF (https://sunqm.github.io/pyscf/index.html). The density matrix quantum Monte Carlo and full configuration interaction simulations were performed using the open-source HANDE-QMC package (http://www.hande.org.uk), and analyzed with HANDE-QMC Python tools contained therein.

Details

Title: Subtitle: Dataset for "Using Density Matrix Quantum Monte Carlo for Calculating Exact-on-Average Finite-Temperature Energies for ab Initio Hamiltonians in a Finite Basis Set"
Creators: Hayley R Petras
Sai Kumar Ramadugu - University of Iowa, Research Services
Fionn D Malone
James J Shepherd - University of Iowa, Chemistry
Resource Type: Dataset
Resource Sub-type: Data
Publisher: University of Iowa
DOI: 10.25820/data.006116
Grants: University of Iowa (United States, Iowa City) - UI
Grant note: The work of F.D.M. was performed under the auspices of the U.S. Department of Energy (DOE) by LLNL under Contract No. DE-AC52-07NA27344. Computer time was provided by the Livermore Computing Facilities and the University of Iowa Informatics Initiative.
Language: English
Date published: 03/31/2020
Description methods: Description of methods used for collection/generation of data: - HANDE was used to run all calculations except GC-FCI. - DMQMC outputs were analyzed using a script provided by the HANDE source. Methods for processing the data: Raw outputs are provided as HANDE outputs (for DMQMC and FCI data), which are then analyzed using a python script to generate the averaged data. Integral files are provided for each system. Software- or Instrument-specific information needed to interpret the data, including software and hardware version numbers: All files are readable by any text editor. People involved with sample collection, processing, analysis and/or submission: Hayley R. Petras, Sai Kumar Ramadugu, Fionn D. Malone, James J. Shepherd
Academic Unit: Chemistry
Record Identifier: 9983757089102771

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Dataset for "Using Density Matrix Quantum Monte Carlo for Calculating Exact-on-Average Finite-Temperature Energies for ab Initio Hamiltonians in a Finite Basis Set"

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