Shiwei Zhang, Professor of Physics, William & Mary College
2 – 3PM
Wednesday Mar 29, 2017
POB 6.304
Abstract
One of the grand challenges in materials physics and chemistry is the accurate treatment of interacting many-electron systems. Computational methods need to reach beyond the incredible success afforded by the Kohn-Sham density functional theory (KS-DFT), and its independent-electron and perturbative extensions. This is difficult because of the combinatorial growth of the dimension of the Hilbert space involved, along with the high degree of entanglement produced by the combination of Fermi statistics and electron-electron interactions. We have formulated a computational framework to tackle this challenge, by combining field-theory and Monte Carlo simulations. The framework can be viewed as a superposition of KS-DFT systems evolving in fluctuating auxiliary fields, which are treated by stochastic sampling. We discuss the approach with examples in condensed matter physics and quantum chemistry, and comment on opportunities for its optimization and general application from a mathematical and computational perspective.