Chemistry Seminar Series: Ali Alavi

Tuesday, November 5, 2019 2:30 pm - 2:30 pm EST

Quantum Monte Carlo approach to the Full Configuration Interaction (FCI) problem

Ali Alavi
Director, Max Planck Institute for Solid State Research
Professor of Theoretical Chemistry, University of Cambridge, UK

Tuesday, November 5, 2019
2:30 p.m.
C2-361 (Reading Room)


The Full Configuration Interaction Quantum Monte Carlo (FCIQMC) algorithm provides a flexible framework to stochastically solve fermionic problems (ground and excited states) for quite sizeable systems, in some cases up to about 50 electrons. The methodology has been extended in a number of ways, to include Jastrow-factorised wave function Ansatz, to sampling spin-pure spaces via the unitary group approach. The former allows an elegant treatment of dynamical correlation, while the latter enables otherwise inaccessible spin states to be sampled. We will provide an overview of this work, and also discuss challenges within this methodology.