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

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Al-Badri, Mohamed Ali 
Georges, Antoine 
Cole, Daniel 
Weber, Cédric 

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.

Software / Usage instructions
DFT input/output files correspond to ONETEP version 3.1 [1,2]. DMFT input/output files correspond to TOSCAM [3]. [1] www.onetep.com [2] C.-K. Skylaris et al., Introducing ONETEP: linear-scaling density functional simulations on parallel computers*, J. Chem. Phys., 122, 084119 (2005) [3] E. Linscott et al., ONETEP + TOSCAM: uniting dynamical mean field theory and linear-scaling density functional theory, arXiv:1911.07752 (2019)
dynamical mean field theory, linear-scaling density functional theory, hemocyanin, ONETEP, TOSCAM
These files were generated by work supported by BBSRC (grant BB/M009513/1), EPSRC (grants EP/N02396X/1, EP/L015552/1) and the Rutherford Foundation Trust. The Flatiron Institute is a division of the Simons Foundation. C.W. gratefully acknowledges the support of NVIDIA Corporation with the donation of the Tesla K40 GPUs used for this research. For computational resources, we were supported by the ARCHER UK National Supercomputing Service and the UK Materials and Molecular Modelling Hub for computational resources (EPSRC Grant No. EP/P020194/1).