Search Talks

Both electrons and nuclei follow the laws of quantum mechanics, and even though classical approximations and/or empirical models can be quite successful in many cases, a full quantum description is needed to achieve predictive simulations of matter. Traditionally, simulations that treat both electrons and nuclei as quantum particles have been prohibitively demanding. I will present several recent algorithmic advances that have increased dramatically the range of systems that are amenable to quantum modeling: on one hand, by using accelerated path integral schemes to treat the nuclear degrees of freedom, and on the other by using machine-learning potentials to reproduce inexpensively high-end electronic-structure calculations. I will give examples of both approaches, and discuss how the two can be used in synergy to make fully quantum modeling affordable.

In this talk I will discuss some of the long-term challenges emerging with the effort of making deep learning a relevant tool for controlled scientific discovery in many-body quantum physics. The current state of the art of deep neural quantum states and learning tools will be discussed in connection with open challenging problems in condensed matter physics, including frustrated magnetism and quantum dynamics.