Zurich 02-03 June 2014

Parallel Session on Materials


Reference PASC Community

Invited Talk

Day 2 - June 3, 2014

09:00 – 09:50 HG F 30 - Invited Plenary

Towards the development of wavefunction-based methods for materials modeling; Ali Alavi, Department of Chemistry, Trinity College, University of Cambridge, United Kingdom (Abstract)
(Chair: Nicola Marzari, EPFL)

Ali Alavi is professor of Theoretical Chemistry at the University of Cambridge. Since 2000 he is fellow of Trinity College Cambridge. In 2000 he started at the University of Cambridge and Lecturer and then Reader in Theoretical Chemistry at the Department of Chemistry. 

Day 1 - June 2, 2014


14:25 - 15:45 Audimax (HG F 30) 
Chair: Nicola Marzari, EPFL

14:25 - 14:45 Nuclear quantum effects in ab initio simulations using colored noise and i-PI; Michele Ceriotti (EPFL) (Abstract)

14:45 - 15:05 Accelerating quantum transport simulations on massively parallel computing architectures; Mauro Calderara (ETH Zurich) (Abstract)

15:05 - 15:25 Enabling First Principles Simulations at the MP2 and RPA Level: An Efficient and Massively Parallel Algorithm Based on the Resolution-of-Identity Gaussian and Plane Waves Approach; Mauro Del Ben (University of Zurich) (Abstract)

15:25 - 15:45 SIESTA-PEXSI for large scale electronic structure calculations; Georg Huhs (Barcelona Supercomputing Center) (Abstract)


16:15 - 17:15 Audimax (HG F 30)
Chair: Thomas Schulthess, ETH Zurich and CSCS

16:15 - 16:35 Computational discovery of new structures using the minima hopping method; Stefan Goedecker (University of Basel) (Abstract)

16:35 - 16:55 Engineering polar discontinuities in two-dimensional honeycomb lattices; Marco Gibertini (EPFL) (Abstract)

16:55 - 17:15 Quantum Mechanics/Machine Learning for chemically accurate high-throughput screening of thermo and quantum chemical properties of organic molecules; Raghunathan Ramakrishnan (University of Basel) (Abstract)


18:30 - 20:00 Gallery of HG F-Floor
Poster Session

Day 2 - June 3, 2014


11:05 - 12:25 Audimax (HG F 30)

Chair: Nicola Marzari, EPFL

11:05 - 11:25  A combined classical and first-principles study to the modeling of resistance drift in phase-change materials; Federico Zipoli (IBM Research - Zurich) (Abstract)

11:25 - 11:45 Epitaxial strain-induced point-defect formation and ordering in oxides; Ulrich Aschauer (ETH Zurich) (Abstract)

11:45 - 12:05 Linear Scaling Electronic Structure Theory; Ole Schütt (ETH Zürich) (Abstract)

12:05 - 12:25 Massively Parallel Hartree-Fock Exact Exchange Ab Initio Molecular Dynamics Simulations; Valery Weber (IBM Research - Zurich) (Abstract)