Date:
Thu, 29/04/2021 - 13:00 to 14:00
Location:
https://huji.zoom.us/j/9766578069.
FH Seminar:
Prof. Ali Alavi from the University of Cambridge, UK. The title of his lecture is: "The full configuration interaction quantum Monte Carlo (FCIQMC) method: Concepts and new developments."
Abstract
I will review the FCIQMC method as a means to simulate electronic
systems, aiming to produce essentially exact results for quantum chemical
hamiltonians. The sign problem in this method, and the means to mitigate
it via new sampling techniques (adaptive-shift method), will be discussed.
Other new developments, including the sampling of spin-pure Hilbert
spaces via the unitary group approach, will be described, and new
applications to the singlet manifold of [Fe4S4] cubane complexes, which
are very difficult to simulate otherwise, will be presented.
Prof. Ali Alavi from the University of Cambridge, UK. The title of his lecture is: "The full configuration interaction quantum Monte Carlo (FCIQMC) method: Concepts and new developments."
Abstract
I will review the FCIQMC method as a means to simulate electronic
systems, aiming to produce essentially exact results for quantum chemical
hamiltonians. The sign problem in this method, and the means to mitigate
it via new sampling techniques (adaptive-shift method), will be discussed.
Other new developments, including the sampling of spin-pure Hilbert
spaces via the unitary group approach, will be described, and new
applications to the singlet manifold of [Fe4S4] cubane complexes, which
are very difficult to simulate otherwise, will be presented.