Sessions on Materials

Reference PASC Community

Invited Plenary

    ▸ IP3 Materials Discovery and Scientific Design by Computation: a Revolution Still in the Making, Giulia Galli (University of Chicago, USA) Abstract
    Chair: Nicola Marzari (EPFL, Switzerland)

Contributed Talks Sessions

CTS03 Materials 1

Chair: Markus Meuwly (University of Basel, Switzerland)

Contributed Talks

Wednesday, June 3, 2015


10:30 - 10:50 Double Counting Problem in DFT+DMFT Method: A Study in the Exact Limit, Andrei Plamada (ETH Zurich, Switzerland) Abstract
10:50 - 11:10 Formation of Defects and Self-Healing Processes in Single Layer Hexagonal Boron Nitride Supported on Rh(111), Marcella Iannuzzi (University of Zurich, Switzerland) Abstract
11:10 - 11:30 Solid State Electrolyte Transporter from Ab-Initio, Machine Learning and Data Mining Techniques, Ivano Tavernelli (IBM Research, Switzerland) Abstract

CTS04 Materials 2

Chair: Nicola Marzari (EPFL, Switzerland)

Contributed Talks

Wednesday, June 3, 2015

HG E1.2

10:30 - 10:50 High-Throughput Computational Screening of Rare-Earth Perovskite Oxides for Light Harvesting Applications, Ivano E. Castelli (EPFL, Switzerland) Abstract
10:50 - 11:10 Lithiation / Delithiation of Tin-Oxide, Andreas Pedersen (ETH Zurich, Switzerland) Abstract
11:10 - 11:30 Molecular-Dynamics Simulations of Resistance Switch in Amorphous Carbon, Federico Zipoli (IBM Research, Switzerland) Abstract


MS02 Big Data Analytics for Novel Materials Discovery (Abstract)

Organiser: Luca Ghiringhelli (Fritz-Haber-Institut der Max-Planck-Gesellschaft, Germany)
Co-organiser: Matthias Scheffler (Fritz-Haber-Institut der Max-Planck-Gesellschaft, Germany)
Field(s): Chemistry & Materials, Physics


Monday, June 1, 2015


13:00 - 13:30 On-The-Fly Machine Learning of QM Forces for Big Data-Augmented Molecular Dynamics, Alessandro De Vita (King's College London, United Kingdom) Abstract
13:30 - 14:00 Mapping the Structure of Complex Materials Using Sketch-Map, Michele Ceriotti (EPFL, Switzerland) Abstract
14:00 - 14:30 Soft Matter and Data Repositories, a Personal View, Kurt Kremer (Max Planck Institute for Polymer Research, Germany) Abstract
14:30 - 15:00 Quantum Energy Regression Using Scattering Transforms, Matthew Hirn (École normale supérieure, France) Abstract
15:30 - 16:00 Machine Learning Approaches to Simulate Nanoscale Heat Transport, Davide Donadio (Ikerbasque, Spain) Abstract
16:00 - 16:30 Challenges in Big Data: When Materials Go Beyond the Periodic Table, Martin Uhrin (EPFL, Switzerland) Abstract
16:30 - 17:00 From Sharing to Big-Data Analytics: The NoMaD Project, Claudia Draxl (Humboldt-Universität zu Berlin, Germany) Abstract

MS06 Mathematical Aspects of Multi-Scale Methods in Computational Chemistry (Abstract)

Organiser: Benjamin Stamm (Sorbonne Universités, France)
Field(s): Chemistry & Materials, Computer Science & Mathematics


Monday, June 1, 2015


13:00 - 13:30 A Fast Domain Decomposition Algorithm for Continuum Solvation Models, Yvon Maday (Université Pierre et Marie Curie, France) Abstract
13:30 - 14:00 High Performance Polarizable Molecular Dynamics, Jean-Philip Piquemal (Université Pierre et Marie Curie, France) Abstract
14:00 - 14:30 Extension and Implementation of Ewald-Based Methods for Classical Simulations of a Density-Based Force Field, G. Andres Cisneros (Wayne State University, USA) Abstract
14:30 - 15:00 Accelerated Dynamics in Molecular Simulations, Tony Lelièvre (Ecole des Ponts, France) Abstract
15:30 - 16:00 Multi-Scale Exploration of Protein Interiors, Markus Meuwly (University of Basel, Switzerland) Abstract
16:00 - 16:30 Quantum Biochemistry, Jan H. Jensen (University of Copenhagen, Denmark) Abstract
16:30 - 17:00 Multi-Scale Modeling Techniques for the Exploration of Complex Systems: Polypeptides, Crystals, and Quantum Systems, Mark Tuckerman (New York University, USA) Abstract
17:00 - 17:30 Tensor Product Approximation and Tensor Networks for Many Particle Schrödinger Equation, Reinhold Schneider (Technische Universität Berlin, Germany) Abstract

MS17 Big Data Analytics in Science (Abstract)

Organiser: Costas Bekas (IBM Research, Switzerland)
Field(s): Chemistry & Materials, Climate & Weather, Computer Science & Mathematics, Emerging Domains, Life Science, Physics


Tuesday, June 2, 2015

HG F30

10:30 - 11:00 The ADES Model for Computational Science, Nicola Marzari (EPFL, Switzerland) Abstract
11:00 - 11:30 Data Management in Climate Science - Cost-Benefit Considerations at DKRZ, Thomas Ludwig (DKRZ, Germany) Abstract
11:30 - 12:00 Big & Smart, High Energy Data, Jean-Roch Vlimant (California Institut of Technology, USA) Abstract
12:00 - 12:30 The Human Brain Project, Sean Hill (EPFL, Switzerland) Abstract
13:30 - 14:00 Scientific Big Data Analytics at the John von Neumann-Institute for Computing (NIC), Thomas Lippert (Forschungszentrum Jülich, Germany) Abstract
14:00 - 14:30 Big Data Based Materials Discovery, Peter W. J. Staar (IBM Research, Switzerland) Abstract
14:30 - 15:00 Communication Efficient Distributed Training of Machine Learning Models, Martin Jaggi (ETH Zurich, Switzerland) Abstract
15:00 - 15:30 Hierarchical Bayesian Models on HPC Platforms, Panagiotis Hadjidoukas (ETH Zurich, Switzerland) Abstract

Poster Session

Posters in Materials

Monday, June 1, 2015

17:30 - 20:00

MAT-01 A Hybrid OpenMP/MPI Solver for First-principles Plane Wave Materials Science Codes, Andrew Canning (Lawrence Berkeley National Laboratory, USA) Abstract
MAT-02 A Solver for the Generalized Poisson Equation in Wet-environments Electronic-structure Calculations, Giuseppe Fisicaro (University of Basel, Switzerland) Abstract
MAT-03 A Spherical P-method for Full-potential Electronic Structure Problems, Lukas Drescher (Technische Universität Berlin, Germany) Abstract
MAT-04 Accelerating Nano-device Simulations with Extreme-scale Algorithms and Software Co-integration, Mathieu Luisier (ETH Zurich, Switzerland) Abstract
MAT-05 Achieving Linear Scaling in Computational Cost for a Fully Polarizable MM/Continuum Embedding, Louis Lagardère (UPMC, France) Abstract
MAT-06 Computer Simulation and Neutron Scattering Investigations of Phospholipid Bilayers in Water Solutions of Room-Temperature Ionic Liquids, Antonio Benedetto (Paul Scherrer Institut, Switzerland) Abstract
MAT-07 DBCSR: Accelerated Sparse Matrix Multiplication Library, Andreas Glöss (ETH Zurich, Switzerland) Abstract
MAT-08 Developing Experimental & Theoretical Crystallography Open Databases, Andrius Merkys (EPFL, Switzerland) Abstract
MAT-09 DFT+DMFT Study of Strain and Interface Effects in D1 and D2 T2g-Perovskites, Gabriele Sclauzero (ETH Zurich, Switzerland) Abstract
MAT-10 Direct Path Integral Estimators for Isotope Fractionation Ratios, Bingqing Cheng (EPFL, Switzerland) Abstract
MAT-11 EXAFS Spectra Interpretation Using Molecular Dynamics and DFT Simulations, Dmitry Bocharov (Paul Scherrer Institut, Switzerland) Abstract
MAT-12 Large Scale Density Matrix Renormalization Group Calculations, Michele Dolfi (ETH Zurich, Switzerland) Abstract
MAT-13 Local Density Fitting within a Gaussian and Plane Waves Approach, Dorothea Golze (University of Zurich, Switzerland) Abstract
MAT-14 New Spectroscopic Approaches for Periodic Systems, Sandra Luber (University of Zurich, Switzerland) Abstract
MAT-15 Pyrphyrin Adsorption on Reconstructed and Ideal Au(111) Surface, Yeliz Gurdal (University of Zurich, Switzerland) Abstract
MAT-16 Recognizing Molecular Patterns by Machine Learning: An Agnostic Structural Definition of the Hydrogen Bond, Piero Gasparotto (EPFL, Switzerland) Abstract
MAT-17 Self-Assembly of Water-Methanol Mixtures at the Surface of Graphite, Daniele Giofrè (EPFL, Switzerland) Abstract
MAT-18 Solvation Effects on Electronic Energy Differences of a Co-Cubane, Florian Hodel (University of Zurich, Switzerland) Abstract
MAT-19 The Computational Design of Pb Free and Stable Hybrid Materials for Solar Cells, Fadwa El Mellouhi (Qatar Environment and Energy Research Institute, Qatar) Abstract
MAT-20 Towards an Ab Initio Electronic Transport Model for Photovoltaic Materials Design, Cynthia Lo (Washington University in St. Louis, United States) Abstract
MAT-21 Understanding Enantioselectivity of PdGa High-Symmetry Surfaces, Aliaksandr Yakutovich (EMPA, Switzerland) Abstract
MAT-22 Liquid Layering Effects on the Kapitza Resistance Between Few-Layer Graphene and Water, Dmitry Alexeev (ETH Zurich, Switzerland) Abstract

PASC Networks Discussions

PND03 Materials Network Discussion


Wednesday, June 3, 2015
14:30 - 18:00, HG E1.2


14:30 - 16:00 Status Report and Discussion PASC Network Materials;
Nicola Marzari (EPFL, Switzerland)
16:00 End Session