Fundamentals of Density Functional Theory for T> 0 : Quantum meets Classical

Location : CECAM-HQ-EPFL, Lausanne, Switzerland
May 20, 2019 – May 23, 2019

  • James Dufty
    University of Florida, USA
  • Samuel B. Trickey
    University of Florida, USA
  • Robert Evans
    University of Bristol, United Kingdom
  • James Lutsko
    CENOLI, Univ. Libre de Bruxelles, Belgium

What about U in nanoscale systems?

Location : Zaragoza Scientific Center for Advanced Modeling (ZCAM), CECAM-ES, Zaragoza, Spain
May 21, 2019 – May 24, 2019

  • David Jacob
    Universidad del País Vasco UPV/EHU, Spain
  • Massimo Capone
    International School for Advanced Studies (SISSA), Italy
  • Silke Biermann
    Ecole Polytechnique, France

Computational mathematics for model reduction and predictive modelling in molecular and complex systems

Location : CIB, room GA 3 21, Lausanne, Switzerland
May 21, 2019 – May 29, 2019

  • Anders Szepessy
    KTH Royal Institute of Technology, Stockholm, Sweden
  • Petr Plechac
    University of Delaware, USA
  • Markos A. Katsoulakis
    University of Massachusetts, Amherst, USA
  • Ben Leimkuhler
    University of Edinburgh , United Kingdom

Open Databases Integration for Materials Design

Location : CECAM-HQ-EPFL, Lausanne, Switzerland
June 11, 2019 – June 14, 2019

  • Gian-Marco Rignanese
    Université catholique de Louvain, Belgium
  • Rickard Armiento
    Linköping University, Sweden
  • Saulius Grazulis
    Vilnius University, Lithuania
  • Giovanni Pizzi
    Ecole Polytechnique Fédérale de Lausanne (EPFL), Switzerland
  • Fawzi Mohamed
    Fritz Haber Institute of the Max Planck Society, Germany
  • Cormac Toher
    Duke University, USA
  • Gareth Conduit
    Cambridge University, United Kingdom

Electrochemical energy storage: Theory meets industry

June 12, 2019 – June 14, 2019

  • Mathieu Salanne
    Sorbonne Université, France
  • Marie-Liesse DOUBLET
    Institut Charles GERHARDT, France

Co-evolutionary methods for the prediction and design of protein structure and interactions

Location : CECAM-HQ-EPFL, Lausanne, Switzerland
June 17, 2019 – June 20, 2019

  • Alessandro Barducci
    Centre de Biochimie Structurale , France
  • Paolo De Los Rios
    Swiss Federal Institute of Technology Lausanne (EPFL), Switzerland

Theoretical and Computational Inorganic Photochemistry: Methodological Developments, Applications and Interplay with Experiments

Location : CECAM-FR-GSO
June 17, 2019 – June 20, 2019

  • Martial Boggio-Pasqua
    CNRS / Université Toulouse 3, France
  • Fabienne Alary
    Université Toulouse 3, France
  • Leticia Gonzalez
    Universität Wien · Institut für Theoretische Chemie, Austria
  • Michael Bearpark
    Imperial College London, United Kingdom

Progress and developments of artificial intelligence for drug design

Location : CECAM-IT-SIMUL, Italian Institute of Technology, Genoa, Italy
June 17, 2019 – June 19, 2019

  • Marco De Vivo
    Istituto Italiano di Technologia, Italy
  • György M Keseru
    Research Center for Natural Sciences, Hungary
  • Jonas Boström
    AstraZeneca, Sweden
  • Darren Green
    GlaxoSmithKline, United Kingdom

Recent developments in quantum dynamics, an E-CAM state-of-the-art workshop

Location : CECAM-FR-RA
June 17, 2019 – June 21, 2019

  • Sara Bonella
    CECAM@EPFL, Switzerland
  • Aaron Kelly
    Dalhousie University, Canada
  • Florent Calvo
    CECAM-FR-RA et CBP, France
  • Cyril Falvo
    Universite Paris Sud, France

Molecular Kinetics: Sampling, Design and Machine Learning

Location : CECAM-DE-MMS
June 19, 2019 – June 21, 2019

  • Frank Noe
    Free University of Berlin, Germany
  • Carsten Hartmann
    BTU Cottbus-Senftenberg, Germany
  • Christof Schuette
    FU Berlin AND Zuse Institute Berlin, Germany
  • John Chodera
    Memorial Sloan Kettering Cancer Center, USA
  • Cecilia Clementi
    Rice University, Houston, USA
  • Bettina Keller
    Free University of Berlin, Germany
  • Gerhard Hummer
    Max Planck Institute of Biophysics, Germany
  • Simon Olsson
    Freie Universität Berlin, Germany

Emerging behaviour in active matter: computational challenges

Location : University of Lincoln, Lincoln, UK
June 27, 2019 – June 29, 2019

  • Marco Pinna
    University of Lincoln, United Kingdom
  • Andrei Zvelindovsky
    University of Lincoln, United Kingdom
  • Ryoichi Yamamoto
    Kyoto University, Japan
  • Fabien Paillusson
    University of Lincoln, United Kingdom
  • Xiaohu Guo
    Hartree Centre, Daresbury Laboratory, United Kingdom

Atomistic simulations in prebiotic chemistry – a dialog between experiment and theory

Location : Sorbonne University, Pierre et Marie Curie Campus 4 Place Jussieu, 75005 Paris France
July 1, 2019 – July 3, 2019

  • A. Marco Saitta
    Sorbonne University, France
  • Judit Sponer
    Institute of Biophysics, Brno, Czech Republic
  • Rodolphe Vuilleumier
    Ecole Normale Supérieure, Paris, France
  • Fabio Pietrucci
    Sorbonne Université, France
  • Franz Saija
    National Research Council – Institute for Chemical and Physical Processes, Italy

Accelerating material discovery by smart high-throughput computations

Location : University of Liverpool
July 3, 2019 – July 5, 2019

  • Dmytro Antypov
    University of Liverpool, United Kingdom
  • Linjiang Chen
    Department of Chemistry, University of Liverpool, United Kingdom
  • Kim Jelfs
    Imperial College London, United Kingdom
  • Edward Pyzer-Knapp
    IBM Research UK, United Kingdom

Extended software development workshop in quantum dynamics

Location : Durham University
July 8, 2019 – July 19, 2019

  • Basile Curchod
    Durham University, United Kingdom
  • Federica Agostini
    Université Paris-Sud, France
  • Graham A. Worth
    University College London, United Kingdom

Learning the Collective Variables of Biomolecular Processes

Location : INRIA Paris
July 10, 2019 – July 12, 2019

  • Lucie Delemotte
    KTH Science for Life Laboratory, Sweden
  • Jérôme Hénin
    CNRS, IBPC, France
  • Gerhard Stock
    Albert Ludwig University, Freiburg, Germany
  • Tony Lelievre
    INRIA and Ecole des Ponts ParisTech, France

Dynamics of water in complex environments, bridging the gap between molecular and mesoscopic interfaces

July 15, 2019 – July 17, 2019

  • Damien Laage
    Ecole Normale Supérieure, PSL Univ., Sorbonne Univ., CNRS, France
  • Ward H. Thompson
    University of Kansas, Lawrence, USA
  • Hilton de Aguiar
    Ecole Normale Supérieure/Paris, France

Fabrication processes and molecular organization in organic thin films: theory and simulation meet experiments

Location : CECAM-IT-SIMUL, Politecnico di Milano, Polo Territoriale di Lecco, Via G. Previati, 23900 Lecco, Italy
July 17, 2019 – July 20, 2019

  • Guido Raos
    Politecnico di Milano, Italy
  • Claudio Zannoni
    Universita’ di Bologna, Dipartimento di Chimica Industriale “Toso Montanari”, Italy
  • Giuseppe Milano
    Dept. Of Organic Materials Science, Yamagata University, Italy

High density DNA arrays: models, theories and multiscale simulations

Location : National Institute of Chemistry, Ljubljana, Slovenia
July 24, 2019 – July 26, 2019

  • Matej Praprotnik
    National Institute of Chemistry, Ljubljana, Slovenia
  • Miha Ravnik
    University of Ljubljana, Slovenia
  • Primoz Ziherl
    University of Ljubljana, Slovenia
  • Rudolf Podgornik
    University of Chinese Academy of Sciences, Beijing, China

Modeling noncovalent interactions in supra/bio catalysis

August 26, 2019 – August 30, 2019

  • Etienne Derat
    Sorbonne Université, France
  • Narahari Sastry
    CSIR-Indian Institute of Chemical Technology, Hyderabad, India
  • Esmail ALIKHANI
    Sorbonne Université, France

New methods in Monte Carlo simulations: parallel, adaptive, irreversible

Location : CECAM-HQ-EPFL, Lausanne, Switzerland
September 2, 2019 – September 4, 2019

  • Martin Weigel
    Applied Mathematics Research Centre, Coventry University, United Kingdom
  • Wolfhard Janke
    Institut für Theoretische Physik, Universität Leipzig, Germany

Frontiers in Multiscale Modelling of Photoreceptor Proteins

Location : CECAM-ISR
September 3, 2019 – September 5, 2019

  • Igor Schapiro
    The Hebrew University of Jerusalem, Israel
  • Maria Andrea Mroginski
    Technical University of Berlin, Germany

Deep learning in materials science: interpretation, generalization, and the risk of overfitting

Location : Kartause Ittingen (Switzerland) (https://www.kartause.ch/en)
September 23, 2019 – September 25, 2019

  • Luca M. Ghiringhelli
    Fritz Haber Institute of the Max Planck Society (FHI), Berlin , Germany
  • Angelo Ziletti
    Fritz Haber Institute of the Max Planck Society (FHI), Berlin , Germany
  • Matthias Scheffler
    Fritz Haber Institute of the Max Planck Society (FHI), Berlin, Germany

Modeling phase separation in health and disease: from nano- to meso-scale

Location : CECAM-FR-GSO
September 30, 2019 – October 2, 2019

    Université Toulouse III-Paul Sabatier, France
  • Matthieu Chavent
  • Tim Nott
    Department of Biochemistry at the University of Oxford, United Kingdom
  • Lukas Stelzl 
    Max Planck Institute of Biophysics in Frankfurt, Germany
  • Gerhard Hummer
    Max Planck Institute of Biophysics, Germany
  • Sarah Veatch
    University of Michigan, USA
  • Franck Jolibois
    Université Toulouse III-Paul Sabatier, France

Active Matter and Artificial Intelligence

Location : CECAM-HQ-EPFL, Lausanne, Switzerland
September 30, 2019 – October 2, 2019

  • Giovanni Volpe
    University of Gothenburg, Sweden
  • Fernando Peruani
    Université Nice Sophia Antipolis, France
  • Klaus Kroy
    Universität Leipzig, Germany
  • Frank Cichos
    Universität Leipzig, Germany

Thinking outside the box – beyond machine learning for quantum chemistry

Location : CECAM-DE-MM1P
October 7, 2019 – October 11, 2019

  • Thomas Frauenheim
    University of Bremen, Germany
  • Marcus Elstner
    Karlsruhe Institute of Technology, Germany
  • Anatole von Lilienfeld
    University of Basel, Switzerland
  • Benjamin Hourahine
    University of Strathclyde, United Kingdom
  • Nebgen Benjamin
    Los Alamos National Laboratory, USA

Electron-phonon coupling: Computational methods for electronic transport in nanostructures and in bulk materials

Location : CECAM-Lugano, Lugano, Switzerland
October 14, 2019 – October 16, 2019

  • Magnus Paulsson
    Linnaeus University, Sweden
  • Thomas Frederiksen
    DIPC – Donostia International Physics Center, Spain

Extended Software Development Workshop: Mesoscopic simulation models and High-Performance Computing

Location : CECAM-FI
October 15, 2019 – October 19, 2019

  • Mikko Alava
    Aalto University, Finland
  • Brian Tighe
    TU Delft, The Netherlands
  • Jan Astrom
    CSC It center for science, Finland
  • Antti Puisto
    Aalto University, Finland

WaterEurope: Multiscale simulations and coarse-grained models for water and aqueous systems

Location : CECAM-HQ-EPFL, Lausanne, Switzerland
October 21, 2019 – October 23, 2019

  • Giancarlo Franzese
    University of Barcelona, Spain
  • Elvira Guardia
    Universitat Politècnica de Catalunya, Barcelona, , Spain
  • Fausto Martelli 
    IBM Research UK, United Kingdom

Protein simulations – current state of the art

Location : CECAM-ISR
October 22, 2019 – October 24, 2019

  • Ran Friedman
    Linnaeus University, Sweden
  • Yaakov Levy
    Weizmann Institute of Science, Rehovot, Israel
  • Joanna Sulkowska
    Polish Academy of Sciences, Institute of Physics, United Kingdom
  • Yossi Tsfadia
    Tel-Aviv University, Israel

Applications of Diffusiophoresis in Drying, Freezing and Flowing Colloidal Suspensions

Location : CECAM-HQ-EPFL, Lausanne, Switzerland
October 30, 2019 – November 1, 2019

  • Richard Sear
    University of Surrey, United Kingdom
  • Patrick Warren
    Unilever R&D Port Sunlight, United Kingdom

Inverse Molecular Design & Inference: building a Molecular Foundry

Location : CECAM-IRL, Ireland
November 4, 2019 – November 8, 2019

  • Donal MacKernan
    University College Dublin, Ireland
  • Vladimir Lobaskin
    University College Dublin, Ireland

Progresses and challenges in modeling activated phenomena: from Machine-Learned energy surface sampling to multi-scaling approaches

Location : CNRS-LAAS and University of Toulouse Paul Sabatier
November 12, 2019 – November 15, 2019

  • Layla Martin-Samos
    CNR-IOM Democritos, Italy
  • Stefano de Gironcoli
    International School for Advanced Studies (SISSA) and CNR-DEMOCRITOS IOM, Trieste, Italy
  • Anne Hemeryck
    LAAS-CNRS, France, France
  • Nicolas Combe
    CEMES-CNRS, France
  • Nicolas Richard
    CEA-DAM-DIF, France
  • Nicolas Salles
    CNR-IOM/Democritos National Simulation center, Italy

Challenges in Multiphase Flows

Location : Monash University Prato Center, Tuscany, see http://monash.it/
December 9, 2019 – December 12, 2019

  • Burkhard Duenweg
    Max Planck Institute for Polymer Research, Mainz, Germany
  • Ignacio Pagonabarraga
    Swiss Federal Institute of Technology, Switzerland
  • Ravi Prakash Jagadeeshan
    Monash University, Melbourne, Australia

Polarons in the 21st Century

Location : CECAM-AT
December 9, 2019 – December 13, 2019

  • Cesare Franchini
    University of Vienna, Austria
  • Georg Kresse
    University of Vienna, Austria
  • Jacques Tempere
    University Antwerpen, Belgium
  • Jozef Devreese
    University Antwerpen, Belgium

Beyond point charges: novel electrostatic developments in force fields

Location : CECAM-HQ-EPFL, Lausanne, Switzerland
December 16, 2019 – December 19, 2019

  • Thomas Simonson
    Ecole Polytechnique, Palaiseau, France
  • Jean-Philip Piquemal
    Sorbonne Université, France
  • Jonathan Essex
    University of Southampton, United Kingdom

2020 Workshops

Molecular Mechanisms of Tribochemistry and Lubrication

Location : CECAM-HQ-EPFL, Lausanne, Switzerland
January 27, 2020 – January 29, 2020

  • M. Clelia Righi
    University of Modena and Reggio Emilia and CNR-Nano, Italy
  • Chris Lorenz
    King’s College London, United Kingdom
  • Eddy Tysoe
    University of Wisconsin-Milwaukee, USA

Frontiers in Computational Methods for Active Matter

Location : CECAM-HQ-EPFL, Lausanne, Switzerland
February 10, 2020 – February 12, 2020

  • Heiko Rieger
    Saarland University, Germany
  • M Reza Shaebani
    Department of Theoretical Physics, Saarland University, Germany
  • Adam M Wysocki 
    Saarland university, Germany

Previous workshops

Big data and uncertainty quantification: statistical inference and information-theoretic techniques applied to computational chemistry

Location : 26-29 March CIB, room GA 3 21, 1-3 April CECAM, room BCH3113
March 26, 2019 – April 3, 2019

  • Tim Sullivan
    Freie Universität Berlin, Germany
  • Frank Pinski
    University of Cincinnati, USA
  • Fabio Nobile
    Swiss Federal Institute of Technology Lausanne, Switzerland
  • Carsten Hartmann
    BTU Cottbus-Senftenberg, Germany

Condensed Matter Analogies in Mechanics, Optics and Cold Atoms

Location : CECAM-ISR
April 1, 2019 – April 4, 2019

  • Yair Shokef
    Tel Aviv University, Israel
  • Roni Ilan
    Tel Aviv University, Israel
  • Yoav Lahini
    Tel Aviv University, Israel
  • Sebastian Huber
    ETH Zürich, Switzerland
  • Erdal C. Oğuz
    Tel Aviv University, Israel

Entanglement in Strongly Correlated Systems

Location : Centro de Ciencias de Benasque Pedro Pascual
April 1, 2019 – April 12, 2019

  • Didier Poilblanc
    CNRS – University Toulouse III, France
  • Roman Orus
    University of Mainz, Germany
  • Nicolas Regnault
    CNRS, ENS -Paris, France
  • Norbert Schuch
    Max Planck Insitute of Quantum Optics, Garching, Germany

Frontiers of Electronic-Structure Theory: Focus on the Interface Challenge

Location : DPG Meeting in Regensburg
March 31, 2019 – April 5, 2019

  • Jens K. Nørskov
    Technical University of Denmark, Denmark
  • Matthias Scheffler
    Fritz Haber Institute of the Max Planck Society (FHI), Berlin, Germany
  • Karsten Reuter
    Technical University Munich, Germany

Current Challenges in transport, growth and dissolution at mineral-fluid interfaces

Location : CECAM-FR-RA
April 3, 2019 – April 5, 2019

  • Olivier Pierre-Louis
    CNRS / Université Claude Bernard Lyon 1, France
  • Fernando Bresme
    Department of Chemistry, Imperial College London , United Kingdom
  • Inna Kurganskaya
    University of Bremen, Germany
  • Dag Kristian Dysthe
    University of Oslo, Norway

ESDW: Topics in Classical MD

Location : CECAM-FR-RA
April 3, 2019 – April 12, 2019

  • David Swenson
    École Normale Supérieure de Lyon, France
  • Ralf Everaers
    École Normale Supérieure de Lyon, France

Biomolecular mechanisms at functionalized solid surfaces

May 14, 2019 – May 17, 2019

  • Sophie Sacquin-Mora
    Laboratoire de Biochimie Théorique, CNRS-UPR9080, France
  • Marc Baaden
    CNRS-Institute of Physico-Chemical Biology, Paris, Germany
  • Florent Barbault
    University Paris Diderot, France

Microscopic simulations: forecasting the next two decades

Location : University Paul Sabatier, Toulouse, France
April 24, 2019 – April 26, 2019

  • Masella Michel
    Alternative Energies and Atomic Energy Commission (CEA), Saclay, France
  • Valérie Vallet
    CNRS – Laboratoire PhLAM, France
  • Michel Caffarel
    CNRS Toulouse, France
  • Céline Houriez
    Ecole des Mines ParisTech, France
  • Florent Réal
    Université de Lille, France

Perspectives and Challenges in Modeling of Small Angle Scattering data in Soft Matter and Life Sciences

Location : Planned location: Institut Laue-Langevin (in collaboration with CECAM-FR-RA)
April 8, 2019 – April 12, 2019

  • Sylvain Prévost
    Institut Laue-Langevin, France
  • Sergei Grudinin
    Inria / CNRS, France
  • Anne Martel
    Institut Laue-Langevin, France
  • Jean-Louis Barrat
    University of Grenoble, France

Green’s function methods: the next generation 4

Location : CECAM-HQ-EPFL, Lausanne, Switzerland
May 14, 2019 – May 17, 2019

  • Francesco Sottile
    Ecole Polytechnique, Palaiseau, France
  • Pina Romaniello
    University Paul Sabatier, France
  • Arjan Berger
    University Paul Sabatier, France

Young Researcher’s Workshop on Machine Learning for Materials Science

Location : CECAM-FI
May 6, 2019 – May 10, 2019

  • Milica Todorovic
    Department of Applied Physics, Aalto University, Finland
  • Adam Foster
    Aalto University, Finland
  • Patrick Rinke
    Aalto University, Helsinki, Finland
  • Claudio Zeni
    King”s College London, United Kingdom
  • Kevin Rossi
    King’s College London, United Kingdom
  • Aldo Glielmo
    King’s College London, United Kingdom

Challenges in Large Scale Biomolecular Simulations 2019: Bridging Theory and Experiments

Location : Institut d’Études Scientifiques de Cargèse, France
May 13, 2019 – May 17, 2019

  • Samuela Pasquali
    Paris Descartes University, France
  • Ivan Coluzza
    Center for Cooperative Research in Biomaterials, Spain
  • Fabio Sterpone
    IBPC and University Paris, France
  • Leulliot Nicolas
    Université Paris Descartes, France
  • Yassmine Chebaro
    CNRS, Institut de Génétique et de Biologie Moléculaire et Cellulaire, Strasbourg, France
  • Tamar Schlick
    New York University, USA
  • Elisa Frezza
    Université Paris Descartes, France

Network analysis to elucidate natural system dynamics, diversity and performance

Location : CECAM-FR-RA
May 2, 2019 – May 4, 2019

  • David Leitner
    University of Nevada, Reno, USA
  • Claire Lesieur
    CNRS, Univ. Lyon, France
  • Luisa Di Paola
    University Campus Biomedico Rome, Italy
  • Alessandro Giuliani
    ”Sapienza’ University of Rome, Italy
  • Elena Papaleo
    Danish Cancer Society Research Center – Denmark, Denmark