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)
Abstract:
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.