Welcome to the eSSENCE-SeRC-CECAM multiscale modelling meeting 12-14 June 2017!

Multiscale Modelling of Materials and Molecules 2017  will take place at Uppsala University from 12th to 14th of June, at the Biomedical center (BMC) located in the BMC-Ångström-ITC campus area. We use the term multiscale in an open and inclusive sense. The meeting will be a mix of method/model-oriented contributions and timely applications. We will, for example, hear about how advanced  models for intermolecular interactions and clever energy landscape search algorithms can be used to predict crystal structures. We will  listen to presentations from professional software developers - who are not only key persons in model/method developments but also possess ample experience in tackling the communication gaps, interest gaps and model gaps between what's needed by and what's available. We will also hear experimentalists' views on modelling. Among the topics that will be covered are:

  * Data-driven or physics-driven models?  * Modelling as a characterization tool. * Molecular dynamics simulations and  sampling techniques. * From electronic calculations ... *... to atomistic (force-field) models ... *... to more coarse-grained simulations   * Along the multiscale ladder. * Accuracy and validation. * Hard and soft matter. All e-science actors ("modellers") and interested colleagues are warmly invited to participate and contribute! 

This is the sixth meeting in an annual series arranged by the Swedish national strategic e-science research programme eSSENCE in collaboration with colleagues from our sister programme SeRC and the CECAM  and European Materials Modelling Council communities. The training opportunities of CECAM and SeSe will be highlighted.

The eSSENCE meeting is free of charge, including all meals. The open sessions on Day 1 will start at 13.00 with oral sessions in the afternoon, and a poster session followed by a buffet dinner in the evening. Day 2 will include a full program of oral presentations and discussions plus the conference dinner; the meeting will end mid-day or mid-afternoon on Day 3. 

Registration is open! The deadline for registration and abstracts submission is Sunday 21 May 2017.

International key-note speakers:


Dr. James A. Warren  (Director, Materials Genome Program, NIST, USA) 

    "Materials informatics and the US Materials Genome Initiative"

*  Dr. Erich Wimmer  (Chief Scientific Officer, Materials Design S.A.R.L, France) 

    "Data and materials discovery: Perspectives from a  Software Company"

... MATERIALS  ...

Professor Seungwu Han (Seoul National University, South Korea)

    "Discovering functional oxides through automated ab initio calculations

Dr. Anthony Reilly  (Dublin City University , Ireland)

    ""The role of vdW interactions in modelling and predicting molecular materials"


Dr. Mate Erdelyi  (new Chair professor in Organic chemistry at Uppsala University)
    "Halogen and hydrogen bonding - computationally supported NMR spectroscopy"

Professor Ljupco Pejov  (Ss. Cyril and Methodius University, Macedonia)

    "Computational vibrational spectroscopy "

*  Professor Kenneth Ruud  (CTCC, University of Tromsø, Norway)    

    "Challenges of predicting molecular properties from ab initio calculations"

Invited speakers:  Igor Abrikosov (LiU), Konstantin Neyman (Barcelona), Henrik Grönbeck (Chalmers), Mårten Ahlquist (KTH), Michael Probst (Innsbruck).


Kersti Hermansson, Peter Broqvist and team

Uppsala University

The meeting is supported

and is arranged in co-operation with: