Multi-Scale Modeling on the Nanoscale
Our research focuses on the theoretical modeling of material properties, and realistic nanodevices, with a strong focus on collaboration with the experiment. Specific research areas include:
- Graphene: Simulations of graphene nanodevices, effects of defects (rough edges, lattice defects, substrate-induced potentials). Transport properties of graphene nanodevices.
- Surface chemistry: Surface catalysis, dissociative adsorption of gas molecules on metal surfaces. Plasmonic excitations.
- Quantum transport and quantum chaos: Crossover from classical to quantum mechanics, weak and strong localization phenomena, Fano resonances.
- Nanodevice simulation: topological insulators, quantum capacitance effects, Coulomb blockade regime, magnetic-field effects.
To pursue these projects, we use and develop a wide range of theoretical methods:
- Density functional theory: Standard Kohn-Sham density functional theory using the VASP software package; Development of embedding approaches for, e.g., hybrid functionals
- Quantum chemistry: Correlated wavefunction methods (CASSCF, CASPT2, CI, SD-CI, MRACPF, AQCC) for the highly accurate description of small systems, including excited states.
- Tight binding simulations: Efficient Green’s function methods for efficient evaluation of device properties, including the local density of states and transport properties.
- Machine learning for efficient tight-binding parametrizations
- Numerical techniques (Arnoldi-Lanzcos, Krylov methods, …) for the efficient calculation of eigenstates and scattering states for large devices (more than a million atoms).
- Embedding methods: Combining different levels of theory (e.g., Density functional theory and CW methods) in one calculation for problems that cannot be treated with a single method (due to scale, correlation effects, etc.).
Link to Personal homepage: https://dollywood.itp.tuwien.ac.at/~florian/
ORCID: 0000-0001-5641-9458
ResearchGate: https://www.researchgate.net/profile/Florian-Libisch
LinkedIn: https://www.linkedin.com/in/florian-libisch-811a9467/
Google Scholar: https://scholar.google.de/citations?user=uLJX8RkAAAAJhl=en&user=F-aVF2QAAAAJ
Florian Libisch
Team in MECS
Maosheng Hao
PhD student (FWF-funded)
Open positions
PhD position on large-scale tight-binding modeling / Green’s function approaches. We aim to simulate large-scale nanostructures based on tight-binding approaches. We extract tight-binding parameters from DFT [1] to evaluate transport as well as optical properties and the local density of states. Such an approach lies in-between a full electronic-structure treatment with DFT and a force-field based molecular-dynamics picture, and still retains quantum mechanical treatment. In such a way, we can treat systems with a few million atoms. Employed methods include machine learning, our C++ tight-binding code as well as density-functional theory calculations within VASP. We will focus on systems in single-atom catalysis and metal-organic frameworks as investigated by the Parkinson and Eder groups.