Prof Levente Vitos

Professor in Computational Material Design

Royal Institute of Technology (KTH)

Applied Materials Physics, Department of Materials, Science and Engineering
Brinellvägen 23
PH: +46 (8) 7908356
Fax: +46 (8) 100411
Email: [email protected]



  • Materials modeling from first-principles theory (e.g., performed the first ab initio quantum mechanical description of steels, established the only database for surface energy and surface energy anisotropy, created a set of ab initio composition-property maps for austenitic steels; predicted the high-pressure phase for several minerals within the Earth’s lower mantle and core-mantle boundary; demonstrated the success of high pressure alloying in the case of Iron-group elements; demonstrated the beneficial effect of chemically inert interfaces in galling problem; established the surface stress database for transition metals)
  • Density functional theory and Kohn-Sham methods (e.g., derived energy functionals for metal surfaces; developed the Full Charge Density technique for muffin-tin methods; worked out the Exact Muffin-Tin Orbitals method for alloys, which has made possible to extend, for the first time, the accurate atomistic simulations from ordered structures to the case of concentrated random alloys)
  • Modern computational alloy theory (implemented the FCD technique, implemented the EMTO and EMTO-Coherent Potential Approximation methods; coordinating an international group of more than 120 researchers from 15 different countries involved in EMTO-based calculations)
  • Other: well established contacts with international research groups involved in computational quantum-mechanics, strong collaboration with several R&D departments within different Swedish, Finnish and other international companies.

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