Overview

Our group utilizes a predictive physical modelling combined with today’s supercomputing power to evaluate intrinsic properties of new materials prior to their synthesis and characterization, thereby increasing the time- and cost-efficiency of the development process. The success of this approach relies on an ability of the theory to relate the atomic structure of novel compounds to their properties from first principles, i.e., ideally without any prior empirical knowledge. Modern density functional theory (DFT) is a core technique that enables quantitative evaluation of diverse physical properties and phenomena based on the electronic structure of matter obtained from first principles. We further advance the development of microscopic approaches to simulation and invention of advanced functional materials including optoelectronic and quantum materials.

For vacancies in the group please click here.