3-7 July 2017

Organisers: Eric Cances (Paris), Gabor Csanyi (Cambridge), Christoph Ortner (Warwick),

Scientific summary: Kohn-Sham density functional theory (DFT) remains the main workhorse of molecular simulation, but at the same time it is also the main bottleneck. The DFT model provides energies and forces for atomic configurations through the solution of a complex system of nonlinear PDEs. In this workshop we will review the state of the art and (a) explore directions where analysis and numerical analysis can contribute to push the boundaries of computability (b) improve the theory behind existing methods, using state-of-the art PDE, numerical analysis and multi-scale technology. We will invite speakers from analysis, numerical analysis, scientific computing, computational physics and scientific applications. Topics of the workshop will include (but not be limited to):
(1) Materials, material defects
(2) New numerical schemes: new directions for the solution of the DFT equations, e.g. tensor networks.
(3) Multiscale approaches: e.g., QM/MM embedding, Density matrix embedding, Green's function embedding.

Supported by and

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Programme  

Student talks will be posted here at the start of the conference.

Titles and Abstracts

Invited Speakers

Albert Bartok (STFC)
George Booth (KCL)
Garnet Chan (Caltech)
Huajie Chen (PekingNormal)
Thierry Deutsch (Grenoble Alpes)
Alessandro DeVita (KCL)
Genevieve Dusson (UPMC)
Ralf Drautz (Bochum)
Gero Friesecke (TU Munich
David Gontier (Paris-Dauphine)
Roger Haydock (Oregon)
James Kermode (Warwick)
Salma Lahbabi (Casablanca)

Antoine Levitt (ENPC)
Lin Lin (UC Berkley)
Jianfeng Lu (Duke)
Yvon Maday (UPMC)
Fred Manby (Bristol)
Faizan Nazar (UPMC)
Eric Polizzi (UMass Amherst)
Reinhold Schneider (FU Berlin)
Alexey Sokol (UCL)
Dallas Trinkle (Illinois)
Daniel Urban (Fraunhofer Munich)

Julian Braun (Warwick)
Andrij Vasylenko (Warwick)
Sarah Wishart (Warwick)
Onat Berk (Warwick)
Simon Etter (Warwick)
Petr Grigorev (Warwick)
Sami SIRAJ-DINE (ENPC)

See also:
Mathematics Research Centre
Mathematical Interdisciplinary Research at Warwick (MIR@W)
Past Events 
Past Symposia