The Hauser Group

Welcome to the group!

  Open Positions

The Hauser group is a small but hopefully growing theory group of Molecular Physics and Quantum Chemistry enthusiasts embedded in an interesting environment of experimentalists: We are part of the Institute of Experimental Physics at the Graz University of Technology, a rather unconventional but advantageous setup, which led to a whole series of joint experimental and theoretical publications in the field of metallic cluster physics and molecular spectroscopy.

We are always on the lookout for new Master and PhD-students with a background in physics, chemistry, or informatics. Please have a look at group news and open positions.

A brief overview of current topics and topics of the past is given below. Details of our research can be found here. For a list of publications please click here. Our public coding projects are hosted on our GitHub group webpage.

Research topics

  • Quantum technologies

    • Vibrationally induced molecular magnetism
    • Nuclear spin control through quadrupole coupling
  • Surface chemistry, catalysis and metal cluster physics

    • C-H bond activation / Alkane dehydrogenation via
    • Pt and Pt-alloy nanoparticles
  • Machine learning approaches in computational chemistry

    • Transition state search accelerated with machine learning algorithms
    • Contributions to obital-free density functional theory
    • Acceleration of SCF algorithms via improved guesses
    • Method improvements to multi-layered feed-forward NNs
    • Embedded atom model potentials for metallic nanoparticles derived from NNs
  • Method development

    • Potential energy surface interpolation for AIMD calculations
    • Gaussian Process Regression for PES scans
    • Cost-efficient partition sum evaluation in molecular systems
    • Extensions and wrappers for the Q-Chem program package
  • New materials for molecular sieving, gas storage and separation

    • Nanoporous graphene sheets
    • Hydrogen, carbon dioxide and methane sequestration
    • Separation of bosonic from fermionic helium
    • Membrane-based chiral separation
  • Quantum chemical studies of weakly interacting systems such as

    • Helium Nanodroplets
    • High spin alkali metal clusters
  • Electronic structure of small metal clusters

    • Excited states
    • Shell models
  • Theoretical molecular spectroscopy

    • Spin-orbit and non-adiabatic coupling in molecules
    • Jahn-Teller effect
Maintained by Andreas Hauser | Last updated May 2024 | Impressum