ftCBS-Data

A repository for data and calculation scripts related to the manuscript: "Removing basis set incompleteness error in finite-temperature electronic structure calculations: Two-electron systems".

For the data points that go into the figures use the code in plot.py to find the original data sources.

Running

For running the code it is suggested to use anaconda. The required libraries are listed in the conda_env.yml file. Following the instructions:

1. conda env create -f conda_env.yml
2. conda activate ftcbs

On conda version 24.1.2 we are able to successully run ueg.py, atoms.py, and plot.py.

Files

Due to the GitHub file size limitations we are unable to provide access to all the Hamiltonian, determinant, eigen energies, wave function, and integral files. We have provided an example for how to generate the relevant files for the uniform electron gas from HANDE-QMC, however the code required for this is currently on a development branch and will be released on the public branch during the next release cycle for HANDE-QMC. For the helium system, we have provided the eigen energy files needed to recreate thermodynamic quantities. We also provide the small integral files for the helium system needed by HANDE-QMC. For access to the larger helium integral files and UEG files please direct inquires to the corresponding author on the manuscript.

Directories

Below we outline basic descriptions for each directory contained within this repository.

1. atoms_data
   • Contains the analysed data used to generate the plots for the helium atom and hydrogen atom within the manuscript.
2. he_pbc_3x3x3
   • Contains the small integral files and HANDE-QMC output files with eigen energies for the smaller volume helium atom.
3. he_pbc_8x8x8
   • Contains the small integral files and HANDE-QMC output files with eigen energies for the larger volume helium atom.
4. rs001_M00038
   • Contains the example HANDE-QMC input files and outputs for running the uniform electron gas calculations to generate the files needed to calculate thermodynamic quantities.
5. rs001_data
   • Contains the analysed data used to generate the plots for the rs=1 uniform electron gas system within the manuscript.
6. rs010_data
   • Contains the analysed data used to generate the plots for the rs=10 uniform electron gas system within the manuscript.

Citing

For referencing this data please use the manuscript which can be found at

• https://doi.org/10.1021/acs.jpca.4c03769