General information
Contact person for questions: Szymon Śmiga
email: szsmiga[at]fizyka.umk.pl
ORCID: 0000-0002-5941-5409
Nicolaus Copernicus University in Toruń
Title of the dataset: "Supporting file with the individual values to recreate Fig2 - Fig5 and Fig7, Fig 8 in the article entitled "Towards adiabatic-connection interpolation model with broader applicability"
Descripion: Data necessary to recreate Fig2 - Fig5 and Fig7, Fig 8 in https://doi.org/10.1103/PhysRevB.109.235129
Keywords used to describe the data topic: density functional theory, correlation functionals, adiabatic connection, genISI2, quasi-2D
Language information: English
Data overview:
Supporting file with the individual values to recreate Fig2 - Fig5 and Fig7, Fig 8 in the article entitled "Towards adiabatic-connection interpolation model with broader applicability" written by Lucian A. Constantin, Szymon Śmiga, Fabio Della Sala
Sharing and access information
License: CC0 Creative Commons Zero 4.0
Link to publications that use the data: https://doi.org/10.1103/PhysRevB.109.235129
Recommended citation for the data: Lucian A. Constantin, Szymon Śmiga, Fabio Della Sala, Phys. Rev. B 109, 235129, 2025
Methodological information
Individual values to recreate Fig2 - Fig5 and Fig7, Fig 8 were obtained for various exchange-correlation and correlation functionals. A detailed descripion of the methodology can be found at https://doi.org/10.1103/PhysRevB.109.235129
Data-specific information
File Fig2_top.dat contains data (adiabatic connection integrand data for Hook atom at omega=1/4) necessary to reproduce Fig. 2 (top). Format: alpha genISI2 genISI UEG-ISI ISI
File Fig2_top_exact.dat contains data (exact adiabatic connection integrand data for Hook atom at k=1/4) necessary to reproduce Fig. 2 (top). Format: alpha exact
File Fig2_bottom.dat contains data (adiabatic connection integrand data for Ne) necessary to reproduce Fig. 2 (botoom). Format: alpha genISI2 genISI UEG-ISI ISI CCSD(T)
File Fig3_top.dat contains data (the quasi-2D IBM ingredients rs^2D = 1) necessary to reproduce Fig. 3 (top). Format: L/L_max, W_{/Symbol \245} / N, W'_{/Symbol \245} / N, EXX / N, W'_0 / N, ec_LDA
File Fig3_middle.dat contains data (the quasi-2D IBM ingredients rs^2D = 3) necessary to reproduce Fig. 3 (middle). Format: L/L_max, W_{/Symbol \245} / N, W'_{/Symbol \245} / N, EXX / N, W'_0 / N, ec_LDA
File Fig3_bottom.dat contains data (the quasi-2D IBM ingredients rs^2D = 5) necessary to reproduce Fig. 3 (bottom). Format: L/L_max, W_{/Symbol \245} / N, W'_{/Symbol \245} / N, EXX / N, W'_0 / N, ec_LDA
File Fig4_top.dat contains data (correlation energy per particle of the IBM quasi-2D electron gas of fixed 2D electron density rs^2D = 1 and exact 2D value (in second line)) necessary to reproduce Fig. 4 (top). Format: L/L_max genISI2 genISI UEG-ISI revISI
File Fig4_middle.dat contains data (correlation energy per particle of the IBM quasi-2D electron gas of fixed 2D electron density rs^2D = 1 and exact 2D value (in second line)) necessary to reproduce Fig. 4 (middle). Format: L/L_max genISI2 genISI UEG-ISI revISI
File Fig4_bottom.dat contains data (correlation energy per particle of the IBM quasi-2D electron gas of fixed 2D electron density rs^2D = 1 and exact 2D value (in second line)) necessary to reproduce Fig. 4 (bottom). Format: L/L_max genISI2 genISI UEG-ISI revISI
File Fig5_top.dat contains data (2D UEG correlation energy per particle) necessary to reproduce Fig. 5 (top). Format: rs^2D genISI2 LB exact
File Fig5_bottom.dat contains data (Relative errors (in %) of the correlation energy of the 2D UEG) necessary to reproduce Fig. 5 (bottom). Format: rs^2D genISI2 genISI ISI revISI SPL LB
File Fig6.dat contains data (correlation energies of harmonium at various values of ω) necessary to reproduce Fig. 6 . Format: # ω^1/2 Exact SPL SPL2 LB ISI rISI UEG-ISI genISI genISI2
File Fig7.dat contains data (H_2 dissociation curve) necessary to reproduce Fig. 7. Format: R SPL LB ISI revISI genISI genISI2 GL2 R_exact exact.
File Fig8.dat contains data (Absolute relative errors (ARE) on the total energies vs the ARE on atomization energies) necessary to reproduce Fig. 8. Format: total energy (ISI), atomization energy (ISI), total energy (revISI), atomization energy (revISI), total energy (SPL), atomization energy (SPL), total energy (LB), atomization energy (LB), total energy (genISI), atomization energy (genISI), total energy (genISI2), atomization energy (genISI2)
