Published October 3, 2024 | Version 1.0.0
Dataset Open

Data for: "Waterfalls: umbilical cords at the birth of Hubbard bands"

  • 1. ROR icon TU Wien

Contributors

Researcher:

Supervisor:

  • 1. ROR icon TU Wien

Description

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.

Files

README.txt

Files (6.6 GiB)

Name Size
md5:2dc4c234270abc5505fdc841c11da678
6.6 GiB Preview Download
md5:00de36bc92b29380fd222e6f25fbdbe6
5.1 KiB Preview Download
md5:56f6a03cfb4edac12b19bc0ab513d317
1.2 KiB Preview Download

Additional details

Related works

Is referenced by
arXiv:2408.12884 (arXiv)

Funding

Electronic structure and superconductivity in nickelates I 5398
FWF Austrian Science Fund
Vertex corrections to the conductivity P 36213
FWF Austrian Science Fund
Correlated Quantum Materials and Solid State Quantum Systems F86
FWF Austrian Science Fund
Quantum phase transitions and collective modes I 5868
FWF Austrian Science Fund