Deconstructing density functional theory

Prof Kieron Burke
University of California, Irvine, U,.S.A.
Jeudi 25 juin 2009, 11^h00

In many fields of science, electronic structure calculations use Kohn-Sham density functional theory (DFT) which, to the outsider, employs some unearthly combination of exact conditions, empiricism, and black magic to achieve useful accuracy. In the last year, my group has found (we think) the true origin of DFT's mysterious power, which springs from semiclassical approximations. By imposing the correct boundary conditions, we find we can (i) produce much more accurate approximations than the standard ones, (ii) derive functionals semiclassically, removing all empiricism, and (iii) possibly eliminate the need for DFT altogether. I will describe our latest results in this area (see http://dft.uci.edu).