Extracting physical insight from multidimensional wave functions: intracules and intracule functional theory
Dr. Deborah L Crittenden (Research School of Chemistry, Australian National University)
MSI Computational Mathematics Seminar SeriesDATE: 2009-02-02
TIME: 11:00:00 - 12:00:00
LOCATION: JD G35
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ABSTRACT:
The many dimensions of electronic wavefunctions make them difficult to interpret and almost impossible to visualize. Fortunately, it is possible to extract reduced dimensional functions that contain useful physically relevant information, the best known of which is the one-electron probability density ρ(r). However, in understanding the behaviour of electrons, it is often desirable to have information about two-electron properties, such as the distance between two electrons, or their relative velocities. In this talk, we introduce a new family of functions based upon the Omega intracule, Ω(u,v,ω), a reduced-dimensional probability distribution that measures the probability that two electrons will be found at a distance u, moving with relative momentum v, and with a dynamical angle ω where u · v = uv cos ω. Some details of its implementation within the Q-Chem package of quantum chemical software will be given, along with some examples of how intracules can be used to interpret electron behaviour and recover electron correlation energies.
BIO:
http://rsc.anu.edu.au/research/gill.php
