The density is not enough

Add to your list(s) Download to your calendar using vCal

• Professor Nicola Marzari, EPFL
• Thursday 10 July 2014, 14:15-15:15
• TCM Seminar Room, Cavendish Laboratory.

If you have a question about this talk, please contact Gareth Conduit.

Density-functional theory (DFT) is a powerful and widely used tool for materials simulations. However, in its current approximations, it does not entirely fulfill the needs for qualitative or quantitative accuracy in the prediction of materials’ properties.

Driven by efforts in correcting qualitative failures of common DFT approximations, I’ll discuss our suggestion of enforcing a generalized Kooopmans’ condition to energy functionals, illustrating both the features of the resulting beyond-DFT framework, and its accuracy in predicting e.g. photoemission spectra. More broadly, I’ll argue how this formulation points towards more general functional theories able to reproduce simultaneously both total energies and spectral properties.

This talk is part of the Theory of Condensed Matter series.

This talk is included in these lists:

• All Cavendish Laboratory Seminars
• All Talks (aka the CURE list)
• Centre for Health Leadership and Enterprise
• Combined TCM Seminars and TCM blackboard seminar listing
• Featured lists
• Lennard-Jones Centre
• ME Seminar
• Neurons, Fake News, DNA and your iPhone: The Mathematics of Information
• PMRFPS's
• School of Physical Sciences
• TCM Seminar Room, Cavendish Laboratory
• Theory of Condensed Matter
• Thin Film Magnetic Talks

Note that ex-directory lists are not shown.