My group's research centers on fundamentally advancing our computational capabilities in order to solve significant problems in condensed matter and materials physics, quantum chemistry, and the physics of ultracold atoms. We have pioneered some of the methodological advances in the simulation of interacting many-electron systems. With them and with the availability of petascale computing platforms, quantum simulations present tremendous opportunities. We work on a broad range of problems, including both materials-specific first-principles electronic structure calculations and lattice model simulations of strongly correlated systems and novel phases of matter.
Publications that are on the e-print archive.
A pedagogical article on quantum Monte Carlo, focusing on auxiliary-field methods in materials: "Ab Initio Electronic Structure Calculations by Auxiliary-Field Quantum Monte Carlo", chapter in W. Andreoni, S. Yip (eds) Handbook of Materials Modeling. Springer, Cham(2018) [https://doi.org/10.1007/978-3-319-42913-7_47-1]]
A review article: "Ab initio computations of molecular systems by the auxiliary-field quantum Monte Carlo method", Motta, M, Zhang, S. WIREs Comput Mol Sci. 2018; 8:e1364. [https://doi.org/10.1002/wcms.1364]
CPMC-Lab: A Matlab Package for Constrained Path Monte Carlo Calculations