Quantum Café Webinar: Paul Kent

Tuesday Apr 6, 2021, 11:15 AM → 12:15 PM America/New_York

Title: Challenges for Quantum Monte Carlo for Materials

Abstract: Quantum Monte Carlo methods have now matured to the point where they can be usefully applied to topical materials and not only to benchmark problems. In this quantum café talk I will outline some of our recent developments including the addition of spin-orbit interaction, geometry relaxation, and techniques for addressing the Fermion sign problem. We have shown that these techniques can be used to obtain results in thecthermodynamic limit in carbon diamond, with consistent error reduction between atoms and solids. The ability to control the sign problem also usefully enables cross-validation between auxiliary field and real space methods. However, many challenges for wider application remain including improvements to the fundamental efficiency of the techniques. I will outline several challenges that might be addressed by the community.