10.25820/DATA.006153
Mihm, Tina N
Tina N
Mihm
https://orcid.org/0000-0002-8075-216X
Shepherd, James J
James J
Shepherd
https://orcid.org/0000-0002-6164-485X
University of Iowa
Schäfer, Tobias
Tobias
Schäfer
0000-0003-0716-6516
Technical University of Vienna
Ramadugu, Sai Kumar
Sai Kumar
Ramadugu
University of Iowa
Weiler, Laura
Laura
Weiler
0000-0003-0208-452X
University of Iowa (United States, Iowa City) - UI
Grüneis, Andreas
Andreas
Grüneis
Dataset for "A shortcut to the thermodynamic limit for quantum many-body calculations of metals"
University of Iowa
2021
Dataset
sfTA
CCSD
VASP
Metals
Electronic Structure
Materials Science
Westra, Brian
Brian
Westra
https://orcid.org/0000-0003-0898-078X
University of Iowa
10.25820/data.006175
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Open Data Commons Attribution (ODC-By) V1.0
Open
This data set contains text files and csv files with inputs and energy outputs for the coupled cluster singles and doubles (CCSD) and second-order Møller-Plesset perturbation theory (MP2) calculations run using VASP and our structure-factor twist averaging (sfTA) code. The run scripts, POSCARs, and twist angles used to run all systems presented in the paper have been included to allow reproduction of our calculations. The sfTA code inputs and outputs have also been included for all systems run in the paper.
VASP and its source code is software available for purchase. The sfTA code can be found at: https://github.com/shepherd-group/sfTA
Description of methods used for collection/generation of data:
- MP2 calculations for 100 different twist angles were run for each system using VASP. The sfTA code was then run over the MP2 structure factor outputs to find the sfTA twist angle. The sfTA twist angle was then used to run a single CCSD/DCSD calculation and the energy was collected
- The basis set calculations were run over a range of nbands (16, 24, 32, 40, 48) using the above sfTA method to get the CCSD basis set energies. These energies were then graphed and extrapolated to the CBS limit and used to calculate a correction for the BSIE.
- sfTA-CCSD calculations for all systems were run using the sfTA twist angle. CCSD-FS data was obtained by adding a finite size correction taken from a cc4s calculation to the CCSD energies, TA-CCSD were obtained by running 100 random twist angles and averaging the final energies.
Methods for processing the data: Data was all gathered from VASP output using a bash script (not provided) and converted to eV/atom before being graphed using a python script (not included in repository). All corrections (basis set correction, FS correction, etc) were added to the energies using the python graphing script.
Software-or-Instrument-specific information needed to interpret the data, including software and hardware version numbers: All files are readable by any text editor.
European Research Council (Belgium, Brussels) - ERC
http://dx.doi.org/10.13039/501100000781
European Unions Horizon 2020 research and innovation program
715594
National Science Foundation (United States, Alexandria) - NSF
http://dx.doi.org/10.13039/100000001
CAREER: Developing Wavefunction-based Quantum Chemistry for Solids
2045046