Research projects

Molecular electronics

  • Frontier molecular orbitals of MnPc

    Miniaturization of the electronic circuits used in digital devices lies at the heart of current technological revolution. A promising strategy is to employ molecules as efficient building blocks, replacing transistors, resistors or contacts by objects as small as few atoms. This effort lead to the emergence of a new interdisciplinary research field of molecular electronics. We employ a combination of the density-functional theory (DFT) with Green function-based techniques to study the transport properties of molecular devices.

  • Published results:

    H. Li et al, Angew. Chem. Int. Ed. 56 14145 (2017).
  • Research group homepage:

    Computational theory of condensed matter group

Quantum dots with superconducting leads

Thermodynamically consistent description of quantum criticality

Correlated materials with strong spin-orbit interactions

  • Generalized bandstructure of BaOsO3

    We use the combination of ab-initio (LDA) methods and dynamical mean-field theory (DMFT) to study materials with strong effect of spin-orbit coupling on their electronic and magnetic properties. The focus lies on transition-metal oxides with heavy ions such as iridium and osmium. We use the continuous-time quantum Monte-Carlo method in the strong-coupling limit (CT-HYB) to solve the underlying impurity problem.

  • Published results:

    K. Pajskr, P. Novák, V. Pokorný, J. Kolorenč, R. Arita, and J. Kuneš, Phys. Rev. B 93, 035129 (2016).

Correlated electrons in disordered alloys (PhD thesis)

Critical properties of the mixed-spin Heisenberg model (Master thesis)