CECAM/Psi-k Research Conference:
Frontiers of first-principles simulations: materials design and discovery

February 1-5, 2015 in Berlin, Germany

Welcome

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Application

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Tentative Program

The conference will start Sunday at 5pm with the registration.The scientific program will start Monday morning and the conference will end Thursday at around noon.
For those who are interested, there will be the possibility to participate in a tutorial Thursday afternoon, starting at 2pm.

Poster instructions: The available poster boards are 116,5 cm wide and 140 cm high. This means that a standard format (such as A0) will easily fit.

Talks are 35 minutes long followed by a 25 minutes discussion.

SUNDAY, February 1st
17:00Registration
18:30Dinner
20:00Welcome by Matthias Scheffler
20:20Introductory talk by Gerbrand Ceder
MONDAY, February 2nd
 Session : Frontiers in electronic-structure calculations
9:00Session chair: Roberto Car
9:15-9:50Ali Alavi: Recent progress in FCIQMC
10:15Coffee Break
10:35-11:10Ralph Gebauer: Natural orbital functional theory with higher-order occupation probabilities
11:35-12:10Xinguo Ren: Renormalized many-body perturbation theory for ground-state and excitation energies
12:45Lunch
 Session : Statistical learning (1)
14:30Session Chair: O. Anatole von Lilienfeld
14:45-15:20Jörg Behler: High-Dimensional Neural Network Potentials for Large-Scale Simulations
15:45Coffee Break
16:05-16:40Luca Ghiringhelli: Statistical learning from (big) data in materials science: the critical role of the descriptor
17:05-17:40Bernhard Schölkopf: Statistical and causal learning
18:30Dinner
20:00Poster session 1 (even numbered posters)
TUESDAY, February 3rd
 Session : Statistical learning (2)
9:00Session Chair: Krishna Rajan
9:15-9:50Gabor Csanyi: Challenges of machine learning the Born-Oppenheimer potential energy surface
10:15Coffee Break
10:35-11:10Rampi Ramprasad: Rational Design of Polymer Dielectrics Powered by Statistical Learning
11:35-12:10Matthias Rupp: Properties of Atoms in Molecules via Machine Learning
12:45Lunch
 Session : High Throughput Searches of functional materials (1)
14:30Session chair: Nicola Marzari
14:45-15:20Karsten Jacobsen: Computational Screening of Light-Absorbing Materials
15:45Coffee Break
16:05-16:40Chris Wolverton:Accelerating Materials Discovery with Data-Driven Atomistic Computational Tools
17:05-17:40Chris Pickard: Into compositional space - the challenge of the periodic table
18:30Dinner
20:00Poster session 2 (odd numbered posters)
WEDNESDAY, February 4th
 Session : High Throughput Searches of functional materials (2)
9:00Session Chair: Olle Eriksson
9:15-9:50David Vanderbilt: Novel Ferroelectrics and Antiferroelectrics
10:15Coffee Break
10:35-11:10Stefano Curtarolo: Materials Cartography: Representing and Mining Material Space Using Structural and Electronic Fingerprints
11:35-12:10Boris Kozinsky: Computational design of new materials for energy storage and conversion: batteries and thermoelectrics
12:45Lunch
 Session : Big Data
14:30Session Chair: Kristin Persson
14:45-15:20Volker Markl: Big Data – Challenges and Opportunities
15:45Coffee Break
16:00-16:35Christoph Koch: Domain-specific Programming Languages and Abstraction without Regret in Materials Science Software
 Excursion and Conference Dinner
THURSDAY, February 5th
 Session : Frontiers in materials and phase space sampling
9:30Session Chair: Michele Parrinello
9:45-10:20Michele Ceriotti: Recognizing Patterns in Atomistic Simulations: Hydrogen Bonds, and Beyond
10:45Coffee Break
11:05-11:40Stefan Goedecker: Exploring and characterizing the potential energy surface
12:30Lunch


Thursday afternoon, there will be an optional tutorial in the use of AIIDA that is a BSD (Berkeley Software Distribution) open-source materials informatics platform for high-throughput simulations, data mining, data sharing, and workflow management, developed by Robert Bosch RTC (Cambridge, MA) and EPFL.