Quantum computing for computational materials design

The corporate research and advance engineering division at Bosch utilizes a variety of materials modeling methods to supplement expensive and time-consuming experimentation and prototyping with simulations on classical supercomputers, which ultimately leads to the development of improved products and services. At their core, many relevant applications involve strongly correlated materials which are often inaccurately described by conventional electronic structure methods such as density functional theory. The emerging field of quantum computing could potentially map models of such materials classes more efficiently and with higher accuracy compared to classical methods. Here, we use dynamical mean field theory in conjunction with a classical and a quantum impurity solver based on a hybrid quantum-classical approach for simulating strongly correlated materials. We present the results of our predictions for several real materials systems, and the challenges involved when constructing relevant subspace Hamiltonians German Federal Ministry of Education and Research (BMBF) under project No. 13N15574..