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<DIV align=center><FONT face=Arial size=2>Seminarios DQIAQF -
INQUIMAE, jueves 9 de diciembre de 2010 - 14
hs.<BR> <BR>Aula de Seminarios INQUIMAE - DQIAQF<BR>Facultad de Ciencias
Exactas y Naturales<BR>Ciudad Universitaria - Pab. 2 - Piso
3</FONT></DIV>
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<DIV align=center><FONT face=Arial size=5>What is wrong with
DFT?<BR></FONT></DIV>
<DIV align=center><FONT size=2><FONT face=Arial size=3>Professor Nicola Marzari
</FONT></FONT></DIV>
<DIV align=center><FONT face=Arial size=2><FONT face="Times New Roman"
size=3><FONT face=Arial>Department of Materials, University of
Oxford</FONT>.</FONT></FONT></DIV>
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<DIV align=justify><FONT face=Arial size=2><FONT face="Times New Roman"
size=3>Electronic-structure modeling based on density-functional theory has
become a very powerful tool to understand, predict, or design the properties of
complex materials and devices. Nevertheless, it remains a<BR>dangerous tool,
with many open and urgent challenges in our quest towards qualitative and
quantitative accuracy, and in our ability to perform quantum simulations under
realistic conditions.<BR><BR>Several of these challenges stem from the remnants
of electronic self-interaction, leading to dramatic failures in describing e.g.
mixed- valence complexes, electron-transfer excitations, and even single-
particle energies. I'll discuss these effects in few, paradigmatic case studies,
and suggest possible solutions based on constrained DFT, on extended Hubbard
functionals, or on imposing a generalized Koopmans' condition. I'll also
highlight how stringent validation criteria for novel developments can be
obtained from the calculation of magnetic spectroscopic properties or from the
use of systematically accurate wavefunction
approaches.<BR><BR></FONT></DIV></FONT></BODY></HTML>