Auxiliary basis sets in computational chemistry
Andrew Gilbert (Research School of Chemistry, ANU)
MSI AdvComDATE: 2006-04-03
TIME: 11:00:00 - 12:00:00
LOCATION: John Dedman GD35
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ABSTRACT:
The promise that quantum mechanics can explain all chemistry has not been fully realised due to the rapid increase in computational cost with molecular size. As a consequence, great effort has been directed towards developing highly efficient algorithms that can be applied to chemically interesting systems. Many of these algorithms rely on projecting the electron density onto a smaller auxiliary basis set. The development of such bases and the associated projection methods has attracted a lot of attention, however, little is understood about the analytic behaviour of the expansion coefficients and in particular about their decay behaviour. We investigate how the expansion coefficients decay with respect to distance from the target charge density, and show how this decay behaviour is heavily dependent on the dimensionality of the auxiliary basis.
