Welcome to the group!

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