Research

Materials are real-world realizations of quantum mechanics and a platform for novel states that emerge depending on relative coupling of charge, spin, and lattice degrees of freedom, and external excitations. We use advanced computation to understand and predict this intricate interplay for materials in electronic and energy applications and under extreme conditions.

We study electronic excitations, triggered by interaction with electromagnetic and particle radiation, and subsequent femto-second relaxation processes. These are of high fundamental scientific interest, critically important for materials characterization, and determine efficiency of materials in electronic, optical, and photonic applications. Our expertise is in first-principles simulations, based on density functional, many-body perturbation, and time-dependent density functional theory, of hard materials, modern semiconductors, and nanomaterials. We also use this insight to advance the theoretical framework and its numerical implementation, wherever possible.

In addition, it is an integral part of our simulations to provide deeper understanding of experiments and, to this end, we work closely with many experimental collaborators across the world.

Vision

We aim to pioneer research that translates simple models into quantum-mechanical first-principles predictions, overcomes prevalent approximations, and enables simulations across length and time scales. By targeting specific couplings between lattice, electrons, and magnons, our group aims to realize computation-based materials modification or selection for societal benefit, e.g. in electronics and energy.

Areas of Interest

Examples of currently ongoing research include:

  • Optical properties and their interplay with dielectric screening
  • Multi-scale simulations of optical properties
  • Crystal structure identification via spectroscopic means
  • Non-adiabatic electron-ion dynamics triggered by particle and electromagnetic radiation
  • Interfacial electron-ion dynamics
  • Using databases for materials selection and design
  • Magnetic and magneto-optical excitations