[Todos] Seminario INQUIMAE / DQIAQF - Jueves 9 de diciembre- 14 hs.

[andrea en qi.fcen.uba.ar]

Seminarios DQIAQF - INQUIMAE,  jueves 9 de diciembre de 2010 - 14 hs.

Aula de Seminarios INQUIMAE - DQIAQF
Facultad de Ciencias Exactas y Naturales
Ciudad Universitaria - Pab. 2  -  Piso 3


What is wrong with DFT?

Professor Nicola Marzari
Department of Materials, University of Oxford.

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
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.

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.