Context and methodology
This repository contains raw data from the associated research work. It serves the purpose of aiding interested readers to reproduce the results of the related work and verify their validity.
The research area in which this dataset is created is that of condensed matter, strongly correlated electron systems, ARPES, cuprates, and nickelates.
This dataset was created using the w2dynamics code for DMFT calculations, the ana_cont package for analytic continuation, and the DGApy code for DGA calculations.
Technical details
For each figure there is a corresponding folder in data folder containing the data shown in the figure. Data files are of type hk, hdf5, npz, and txt and named logically after data they contain.
Reading the data requires python (version 3.10.13, numpy version 1.26.0) with h5py (version 3.10.0).
The detailed content of the data files can found in a README file.
w2dynamics calculations
DMFT calculations are done in three iterations, each involving different numbers of DMFT steps and statistics.
Corresponding input files _Parameters_dmft_iter.in, _Parameters_dmft_iter_2.in, and _Parameters_dmft_stat.in can be found in the folder input_files/w2dynamics/, and are executed in that order.
The output of the last iteration is contained in 1p-data.hdf5, including the self-energy on the Matsubara axis.
DGApy calculations
In addition to the single-particle data in 1p-data.hdf5, DGApy requires the two-particle DMFT data contained in g4iw_sym.hdf5.
The corresponding input file _Parameters_vertex.in for w2dynamics can be found in input_files/w2dynamics/. Note that the DMFT output will contain the full Vertex.hdf5. To get g4iw_sym.hdf5 one needs to execute sym1b (part of DGApy) in the same folder where Vertex.hdf5 is located.
The resulting self-energy on the Matsubara axis is contained in siwk_dga.npy files.
ana_cont
Analytical continuation of the self-energy to the real-frequency axis was performed using MaxEnt as implemented in the ana_cont python package; model for fitting was flat and chi2kink method was used to determine the hyperparameter alpha.
For temperatures T = 100/t and T = 15/t, number of fermionic Matsubara frequencies taken was 800 and 200, while the real-frequency grid was taken to be linear with 1001 points in the range [-50,50].
Errors for DMFT self-energies can be found in 1p-data.hdf5, while for DGA results it is taken to be 1e-3; preblur was set to 1e-3 in all calculations.
Analyically continued DMFT self-energy is located in self_energy.npz files, while analytically continued DGA self-energy in self_energy_nw1001_nk400_delta0.04.npy. Note that the interpolation in both momentum and frequency space may be employed to get better resolution. In addition, a constant imaginary part of 0.04 was added to the DGA self-energy to improve stability of results.
