Stochastic Electronic Structure Beyond Energies: Temperature, Magnetism, and Dynamics in Auxiliary Field Quantum Monte Carlo

Most many body methods for solving the Schrodinger Equation - perturbation theory, coupled cluster theory, Green’s function theories, etc. - are deterministic in nature. While deterministic methods can be highly accurate, many scale steeply with system size. In this talk, I will discuss a suite of new quantum Monte Carlo methods, Auxiliary Field Quantum Monte Carlo methods, that my group has recently developed. These techniques leverage stochasticity - randomness - to solve a variety of ground state and finite temperature problems in quantum mechanics difficult to approach using deterministic techniques. In particular, I will highlight our recent efforts to understand thermal matter, generalize our techniques to quantum dynamics, and study magnetic 2D materials. Our algorithms will ultimately enable the study of materials with chemical accuracy at a cost nearing that of Density Functional Theory.