Jan Janssen

LANL / pyiron

About Me

I am a Postdoctoral Fellow in the theoretical division of the Los Alamos National Lab (T-1) working on the development of autonomous simulation protocols for atomistic simulation on the Exascale as part of the Exaalt project. This work is a continuation of my PhD work at the Max-Planck Institut für Eisenforschung in the computational materials design department on ab initio thermodynamics. Besides my research work I am the lead developer of pyiron - an integrated development environment (IDE) for computational materials science, a maintainer of over 400 opensource Python software packages for the conda-forge community and regular contributor to opensource projects on GitHub.


  • A fully automated approach to calculate the melting temperature of elemental crystals
  • L.F. Zhu, J. Janssen, S. Ishibashi, F. Körmann, B. Grabowski and J. Neugebauer
    Comp. Mat. Sci. 187 (2021)

  • Anharmonic free energy of lattice vibrations in fcc crystals from a mean field bond
  • T.D. Swinburne, J. Janssen, M. Todorova, G. Simpson, P. Plechac, M. Luskin, and J. Neugebauer
    Phys. Rev. B 102 (2020)

  • pyiron: an integrated development environment for computational materials science
  • J. Janssen, S. Surendralal, Y. Lysogorskiy, M. Todorova, T. Hickel, R. Drautz, J. Neugebauer
    Comp. Mat. Sci. 161 (2019)

  • Transferability of interatomic potentials for molybdenum and silicon
  • Y. Lysogorskiy, T. Hammerschmidt, J. Janssen, J. Neugebauer, R. Drautz
    Model. Simul. Mater. Sci. Eng. 27, 2 (2019)

  • Influence of C concentration on elastic moduli of α′-Fe(1−x)Cx alloys
  • J. Janssen, N. Gunkelmann, H. M. Urbassek
    Phil. Mag. 96, 1448-1462 (2016)


     jan.janssen at outlook dot com