Electronic stucture for correlated quantum materials

Numerical electronic structure calculations in the presence of correlations have become the cornerstone of much of the work on quantum materials, transforming the art of model building into a science. Building on the presence of a specialist in the field, we propose to contribute to the advancement of several projects at Institut Quantique. First, in the area of magnetic refrigeration we will develop the methods to compute the spin-phonon inter- action, which would allow predicting the efficiency of heat transfer between spins, where magnetic work is done, and the environment. In the area of superconductivity, we propose to verify whether Sr2RuO4 could be a compound susceptible to be useful in quantum computing and also to explain a phase transition observed in the Taillefer group in the iron pnictides. We will also perform realistic modeling of Weyl semi-metals and of spin liquids.