Topics for students

Student projects

  • in case of interest, please contact me via e-mail pokornyv(-at-)fzu.cz

Bachelor theses

  • Electronic structure of selected organometallic complexes

    Density functional theory (DFT) is a basic method used for calculating electronic structure of molecules and solids. Its populatity comes from its high effectivity, as this method is not based on calculating the quantum wave function (function of 3N spatial coordinates of electrons) but on the electron density (function of three spatial coordinates). With the dawn of the high-performance computing (HPC) systems as clusters and supercomputers and many efficient implementations of the DFT method into a computer code we are now able to use DFT to calculate properties of large and complex molecular systems.

    During the work, student will familiarize with the Turbomole package for DFT calculations and how to use it in HPC environment. The goal is to calculate the electronic structure of ferrocene (C5H5)2Fe in order to find the most stable configuration of this molecule. The results will be then compared with the available data from literature.

    More details avaiable at Charles University webpage

    This bachelor thesis is suitable for students with interest in theoretical condensed matter physics and nanotechnology.

    Reading:
    - R. K. Bohn and A. Haaland, Journal of Organometallic Chemistry 5, 470 (1966).
    - N. Mohammadi, A. Ganesan, Ch. T. Chantler, F. Wang, Journal of Organometallic Chemistry 713, 51 (2012).







  • Quantum transport in nanoscopic systems

    Miniaturization of electronic circuits reached the level where employing single atoms and molecules as efficient building blocks becomes reality. This effort lead to the emergence of a new interdisciplinary research field of molecular electronics, studying charge transport properties of nanoscopic systems. Computer simulations are now a necessary tool for study of these systems. One of the efficient and popular codes for quantum transport calculations is the Python package Kwant (kwant-project.org).

    During the work, student will familiarize with the basics of quantum transport theory and calculate transport properties (conductance) of selected nanoscopic setups. Furthermore, student will learn how to use Jupyter notebook as a platform for presenting results and as a tool for reproducible research.

    More details avaiable at Charles University webpage

    This bachelor thesis is suitable for students with interest in theoretical condensed matter physics and nanotechnology.

    Reading:
    - C. W. Groth, M. Wimmer, A. R. Akhmerov, X. Waintal, Kwant: a software package for quantum transport, New J. Phys. 16, 063065 (2014). (arXiv:1309.2926)
    - J. C. Cuevas, E. Scheer, Molecular Electronics: An Introduction to Theory and Experiment, World Scientific, (2010). (doi:10.1142/7434)

Master theses

  • Correlation effects in superconducting quantum dots

    Quantum dots formed by carbon nanotubes or semiconductor nanowires connected to superconducting electrodes are long studied systems that, apart from their technological applications (SQUID sensors, qubits, RSFQ electronics...), represent ideal systems for studying many interesting quantum phenomena. The goal of this thesis is to familiarize with the Green function method and a simple second-order perturbation theory (2ndPT) in Coulomb interaction strength. This method will be used to study basic effects that arise in superconducting quantum dots. Results will be compared to (almost exact) numerical solutions to assess the usability of the 2ndPT method. Later, the method will be generalized to systems with two quantum dots that recently gain much attention.

    More details avaiable at Charles University webpage

    This master thesis is suitable for students with interest in theoretical condensed matter physics and nanotechnology.

    Reading:
    - S. De Franceschi et al, Nature Nanotechnology 5, 703 (2010). (link)
    - D. Sherman et al, Nature Nanotechnology 12, 212 (2017). (link) (arXiv:1605.01865)
    - R. Žitko, Physical Review B 91, 165116 (2015). (link) (arXiv:1412.7027)
    - M. Žonda, V. Pokorný, V. Janiš, and T. Novotný, Scientific Reports 5, 8821 (2015). (open access, link)
    - M. Žonda, V. Pokorný, V. Janiš, and T. Novotný, Physical Review B 93, 024523 (2016). (link) (arXiv:1509.06959)