Resolution of Two-Particle Operators

Prof. Peter M.W. Gill (Research School of Chemistry)

MSI Computational Mathematics Seminar Series

DATE: 2009-02-23
TIME: 11:00:00 - 12:00:00
LOCATION: JD G35
CONTACT: JavaScript must be enabled to display this email address.

ABSTRACT:
The central problem in quantum chemistry is how to deal efficiently and accurately with the ubiquitous Coulomb operator 1 / |r_1 - r_2|. The presence of such terms in the Hamiltonians that govern the electronic wavefunctions in molecular systems create a coupling between the motions of the electrons and convert what would otherwise be a simple one-body problem into a complicated many-body one.

We have recently made progress toward resolving the Coulomb operator (and a class of other similar two-particle operators) into a sum of binary products of one-particle operators and this opens up a variety of possibilities for the construction of systematic approximations within quantum chemistry and elsewhere.
BIO:
http://rsc.anu.edu.au/research/gill.php