Hi Everyone,
As some of you may know, Dr James Shepherd has been spending some time with
us over the last week. He will be giving us a group meeting at 130 in the
Division Room, where he'll tell us a little about what he's recently been
working on. I've attached his abstract below.
Best,
Thomas
Abstract:
Will coupled cluster theory work for correlated electrons in metals?
The outcome of chemical reactions, such as those on the surface of metal
catalysts, can depend on competition between electronic energies that
differ by 1 mHa - 1/1000th the electron binding energy in a hydrogen atom.
An approach commonly taken by quantum chemists is the use of coupled
cluster theory - a wave function approach that goes beyond mean field
theories in its treatment of electron correlation. Pioneering work has
recently shown that high accuracy calculations are already possible for
molecular crystals and insulators. However, as band gaps close, many
approximate electronic structure methods are known to fail.
This talk discusses how we might make coupled cluster theory work for
metals.
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