3:45–5:00 pm
GCIS W301/303 929 E. 57th St
Speaker: Asst. Prof. James Shee, Dept. of Chemistry, Rice University
Host: Prof. David Mazziotti, Dept. of Chemistry (damazz@uchicago.edu)
Ab initio modeling of strongly correlated electronic states with auxiliary-field quantum
Monte Carlo
Strong correlation in interacting electronic systems can give rise to emergent physical
phenomena and remarkable chemical reactivity. However, the accurate numerical modeling of
such phenomena with approximate many-body techniques is challenging, typically due to the
presence of competing (and possibly frustrated) magnetic orders and the intractable growth of
Hilbert space with increasing system size. In this regime, nonperturbative and stochastic
methodologies can be advantageous, and auxiliary-field quantum Monte Carlo (AFQMC) has
emerged as a prominent technique in many fields of chemistry and physics. After providing a
detailed overview of the AFQMC formalism I will share recent developments from my research
group, with particular emphasis on the nuanced roles of the trial wavefunction in guiding the
sampling and controlling the phaseless bias. I will discuss our exploration of various trial
wavefunction forms – obtained from both classical and quantum computation – and our recent
progress modeling challenging molecular systems such as synthetic models of biological iron-
sulfur clusters.
Faculty Host: David Mazziotti, Dept of Chemistry
About the JFI Colloquium: The James Franck Institute Colloquium is a monthly event inviting distinguished scholars from research institutions around the globe to share creative, groundbreaking research at the intersection of chemistry, physics, and materials science. As an interdisciplinary institution, the JFI welcomes researchers and students from a wide variety of scientific disciplines to attend and partake in lively discussion. Colloquium speakers are nominated by JFI faculty and selected annually by the colloquium committee. Find the full calendar on the JFI website.