Example input/output files for "Superexchange mechanism and quantum many body excitations in the archetypal di-Cu oxo-bridge"

This repository contains the following plain-text files: - `DFT_input.dat` -- input file for density functional theory (DFT) calculation - `DFT_output.txt` -- output file for DFT calculation - `DMFT_input_U8.txt` -- input file for dynamical mean field theory (DMFT) calculation - `DMFT_dos_U8.txt` -- density of states from the DMFT calculation. The 4th and 5th columns correspond to energy (eV) and DOS. - `DMFT_optics_U8.txt` -- optical spectrum from the DMFT calculation. The columns are energy (eV) and optical absorption. All calculations correspond to the case where the Hubbard parameter U = 8 eV.