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ONETEP + TOSCAM: uniting dynamical mean field theory and linear-scaling density functional theory

General information

Authors Edward Linscott, Daniel Cole, Nicholas Hine, Mike Payne, and Cedric Weber
Contact edward.linscott@gmail.com
Date May 2020

Contents

This repository contains the following plain-text files:

• dft/
  • heme_dft.dat -- an example ONETEP input file for a DFT calculation (with free spin)
  • heme_dft.onetep -- the corresponding output file
• dft+u/
  • heme_dftu.dat -- an example ONETEP input file for a DFT+U calculation (with fixed spin)
  • heme_dftu.onetep -- the corresponding output file
• dmft/
  • heme.dat -- ONETEP parameter file for DMFT calculation
  • input_onetep_dmft.txt -- TOSCAM parameter file for DMFT calculation
  • heme_*.onetep -- the output of ONETEP, where * is the DMFT self-consistency loop index
  • heme_*.ed -- the output of the exact diagonalisation solver, again with * the loop index
• pseudopotentials/ -- the pseudopotentials used in the above calculations, in .recpot format
• structures/ -- the atomic structures of carboxy-heme in .xyz format, at varying Fe-CO distances

Calculation details

DFT calculations were performed with ONETEP [1,2,3]. DMFT calculations were performed with TOSCAM [4,5].

Acknowledgements

EBL acknowledges financial support from the Rutherford Foundation Trust and the EPSRC Centre for Doctoral Training in Computational Methods for Materials Science under grant EP/L015552/1. NDMH acknowledges the support of the EPSRC under grant EP/P02209X/1. MCP acknowledges the support of the EPSRC under grant EP/P034616/1. CW acknowledges the support of the EPSRC under grant EP/R02992X/1. The authors thank M. A. Al-Badri and M. J. Rutter for useful discussions. This work was performed using the Darwin Supercomputer of the University of Cambridge High Performance Computing Service (<u>http://www.hpc.cam.ac.uk/</u>), provided by Dell Inc. using Strategic Research Infrastructure Funding from the Higher Education Funding Council for England and funding from the Science and Technology Facilities Council

References

[1] <u>www.onetep.com</u>
[2] C.-K. Skylaris et al., Introducing ONETEP: linear-scaling density functional simulations on parallel computers, J. Chem. Phys., 122, 084119 (2005)
[3] J. Prentice et al., The ONETEP linear-scaling density functional theory program, J. Chem. Phys., 152, 174111 (2020)
[4] <u>www.toscam.org</u>
[5] E. Linscott et al., ONETEP + TOSCAM: uniting dynamical mean field theory and linear-scaling density functional theory, J. Chem. Theory Comput., in press (2020)