Dielectric Function of Semiconductors and Insulators under the Independent Particle Approximation and the Random Phase Approximation

This dataset contains the frequency dependent dielectric function of a large amount of crystalline semiconductors and insulators calculated using Quantum Espresso and YAMBO under the Independent Particle Approximation and the Random Particle Approximation. The data was obtained using the workflows reported in https://doi.org/10.5281/zenodo.14066642 and https://doi.org/10.5281/zenodo.16676933 .The main results of the calculations are saved in .json-files in the database folder.The database follows the structure of the original database (Alexandria and IPA).The IPA calculations add the following data and parameters:data:ipa_epsI_0: Imaginary part of the xx-component of the dielectric tensoripa_epsR_0: Real part of the xx-component of the dielectric tensoripa_indirect_gap: Indirect gap determined on the converged k-point grid for the IPA calculationipa_direct_gap: Direct gap determined on the converged k-point grid for the IPA calculationipa_eps_similarity: Similarity coefficient between ipa_epsI_0 using the final and the penultimate k-point densityipa_epsI_1: Imaginary part of the yy-component of the dielectric tensoripa_epsR_1: Real part of the yy-component of the dielectric tensoripa_epsI_2: Imaginary part of the zz-component of the dielectric tensoripa_epsR_2: Real part of the zz-component of the dielectric tensorThe latter four properties are only present if they are different from eps_I_0 and eps_R_0 based on symmetry.The gaps differ from the original gaps in the Alexandria database mostly due to the use of different kgrids, used codes, and pseudopotentials.params:pw_conv_k: Converged K-point density in inverse Angstrom for the ground state calculationpw_conv_cutoff: Converged cutoff in Rydberg for the ground state calculationipa_eps_kppa: Converged K-point density in inverse Angstrom for the IPA calculationipa_nbands: Number of bands used for the IPA calculationipa_broad: Value of the broadening in eV used for the IPA calculationThe RPA calculations add the following data and parameters:data:ipa_epsI: Imaginary part of the dielectric tensor under the IPA (RPA with G=0)ipa_epsR: Real part of the dielectric tensor under the IPA (RPA with G=0)rpa_epsI: Imaginary part of the dielectric tensor under the RPArpa_epsR: Real part of the dielectric tensor under the RPArpa_similarity: Componentwise SC between rpa_epsI using the final and the penultimate number of G-vectorsparams:rpa_kppa: K-point density used for the RPA calculationrpa_G: G-vector cutoff used for the RPA calculation, in mRyrpa_broad: Broadening parameter used for the RPA calculation, in eVThe dielectric functions and rpa_G are dictionaries containing the diagonal elements of the dielectric tensor/the converged number of G_vectors for that direction.The IPA dielectric functions using the IPA workflow and the RPA workflow might differ slightly as the used k-point grid can vary.