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

[Gabriel Gordillo]

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.

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