Materials 2014

*** New: UPDATED program (30 May) ***
Additional information (transportation, maps, etc.)

To push the boundaries of e-science closer to realistic applications, and to improve our understanding of chemical and physical phenomena, development of methods and models at all levels is needed, from the electronic scale to coarse-grained simulations. Not least, we must find ways to combine methods in a powerful and creative fashion to bridge the different time and length gaps in a seamless fashion. The national e-science programme eSSENCE – where Uppsala University, Lund University and Umeå University are partners – now welcome you the third national meeting on multiscale materials modelling, welcomes the SeRC program, the Chalmers e-science initiative and all others interested to the meeting

Materials_2014Colleagues from our national sister program SeRC, from the Chalmers e-science initiative as well as all other e-science actors or interested colleagues are warmly welcome to participate. Senior researchers, postdocs and PhD students are all equally welcome.

Program: We use the word “materials” in a broad sense, i.e. including molecules, liquids and interfaces. Day 1 will start at 13.00 and end with a poster session, drinks and a buffet dinner. Part of Day 2 will be focused around Quality issues like “Where are the bottlenecks?” “Does industry trust the result of modelling – and should they?” “How can we improve the predictability of our results?” The meeting ends around 12.00 on Day 3.

Among our invited speakers are:

Key-note speakers:

  • Professor Michele Parrinello (ETH)
    “Challenges and Perspectives in Computational Materials Modelling”
  • Dr. Anthony Reilly (Cambridge Crystallographic Data Centre)
    “Crystal-structure prediction – blind tests, progress and challenges”
  • Prof. Lennart Lindfors (Astrazeneca, Sweden)
    “In silico prediction of drug solubility – does it work?”
  • Prof. Sven Lidin (Lund University)
    “Why better experimental data needs more modelling”

Invited speakers:

  • Professor Philippe Bopp (Université Bordeaux)
    “Combining Interaction Models is not Without Danger”
  • Professor Aatto Laaksonen (SU)
    “Modeling ionic liquids – a potential source of headache”
  • Professor Vincenzo Carravetta (CNR-IPCF, Pisa)
    “Modelling electron photoemission from solutions: cysteine in water”
  • Professor Laurent Proville (CEA, Gif-sur-Yvette)
    “Atomic-scale modelling of plastic deformations and low-temperature
    quantum effects”
  • Dr. Magnus Ullner (LU)
    “Simulations of Osmotic Pressure in Polyelectrolyte Solutions”
  • Professor Anna Delin (KTH)
    “Spin dynamics and spin caloritronics, recent developments”
  • Professor Hans Ågren (KTH)
    “Quantum Mechanics – Capacitance Molecular Mechanics for Molecules in Heterogeneous Environments”
  • Professor Per Linse (LU)
    “Virus self-assembly induced by polyions”
  • Professor Itai Panas (Chalmers)
    “Phonon Mediated Local–Nonlocal Charge Redistribution in Oxide Superconductors”
  • Dr. Ran Friedman (Linnaeus University)
    “Biomaterials modelling – phenomenological coarse grained models versus atomistic representation”
  • Professor Per Hyldgaard (Chalmers)
    “Consistent exchange-van der Waals density functional: facing the challenge of competing interactions”
  • Professor Michael Probst (Innsbruck Univ)
    “Computational Materials Science for the ITER Reactor”
  • Professor Roland Lindh (UU)
  • Professor David van der Spoel (UU)
    “Towards accurate thermodynamics calculations for liquids”
  • Dr. Sten Sarman (SU)
    “Thermomechanical coupling in liquid crystals”

Scientific contribution (orals and posters): Select oral (15 minutes) or poster on registration. Posters will be accompanied by short oral poster presentations.

Registration and finances: The meeting is free of charge, including buffet dinner on Day 1, lunch on Day 2, Dinner on Day 2, and coffee etc for all registered participants. Registration deadline: 16 May 2014. Registration Form

Hotel rooms in different price ranges have been booked for the meeting. You should book yourself by contacting the hotel (mention the code “eSSENCE” to get the reduced price). (Additional Hotel information).

I hope you want to participate and contribute with your scientific input to our meeting!


Kersti and co-organizers

Kersti Hermansson
Tel 018-4713767