Entrance hall of the ICMS Workshop

MCM3: Multiscale Computational Methods in Materials Modelling Meeting

Jun 18, 2014 - Jun 20, 2014

ICMS, 15 South College Street, Edinburgh, EH8 9AA

This is the Registration/Local Arrangements website for the 2014 Multiscale Computational Methods in Materials Modelling Meeting.

The scientific programme (talks/abstracts etc) is available at this website.

This meeting follows on from a 2 day Tutorial (16-17 June). The registration/arrangements website for the tutorial is available here. The scientific programme for the tutorial website is available here.

Please note you will need to complete separate registration forms if you wish to attend both the meeting and the tutorial.

This event is sponsored by the UK's Science and Innovation Centre for Numerical Algorithms and Intelligent Software (NAIS), with principal funding provided by the Engineering and Physical Sciences Research Council and the Scottish Funding Council. Organization is provided by the School of Mathematics, the Edinburgh Parallel Computing Centre and the International Centre for the Mathematical Sciences.

The meeting is organized by R. Harrison (Stony Brook), B. Leimkuhler (Edinburgh), P. Plechac (Delaware), and S. Plimpton (Sandia National Laboratory).


While the scope of the workshop is very broad (spanning quantum, classical and mesoscale techniques) the emphasis will be on mathematical approaches, stochastic numerical algorithms and parallel computing issues. The goal is to seek points in common among scale-bridging techniques in different modelling regimes. The experience of the participants is also expected to be quite broad, with chemists, engineers, physicists and mathematicians all presenting talks on both theoretical and applied topics. Graduate students and postdoctoral researchers are particularly encouraged to attend both the tutorial and the meeting.


Arrangements

Venue

The workshop will be held at 15 South College Street, Edinburgh. All lectures will be held in the Newhaven Lecture Theatre. The Lecture Theatre is equipped with a data projector, computer, visualiser and two blackboards. The projector and one board may be used simultaneously.

Fee

The fee structure for the meeting (and associated 2-day tutorial) is shown below.  Fees for the meeting will include coffee breaks throughout the meeting, lunch on Day 1 and the conference dinner on Day 2. You will be contacted in due course with details of how to arrange payment.  All available fee waivers have now been allocated.

Fees

Tutorial Only

Meeting Only

Both

Standard Participant

£120

£120

£240

Early Career (Postgraduate/post doc) Discounted Rate

£80

£80

£160

Accommodation/Expenses

• Invited Speakers: accommodation will be arranged by ICMS and full details will be emailed nearer the time of the workshop. Travel reimbursement details will be confirmed via email.

• Other Participants: all available travel grants have now been allocated.

Travel
A taxi directly from the airport will cost approximately 16.00 to 20.00 GBP to the city centre for a one-way journey. There is also a bus service direct from the airport to the city centre which will cost 4.00 single or 7.00 GBP return - the Airlink 100. This is a frequent service (every 10 minutes during peak times) and will bring you close to Waverley Railway Station, close to the workshop venue.
Lothian buses charge £1.50 for a single, £3.50 for a day ticket. Please note that the exact fare is required and no change is given.
If travelling by train, please note that Edinburgh has two railway stations - Waverley Railway Station being the main station and closest to the workshop venue at 15 South College Street. If you alight at Edinburgh Waverley, the workshop venue is an easy 10 minute walk over North and South Bridge. The second railway station is called Haymarket and is at the West End of the city centre.

Wireless Access
The workshop venue, 15 South College Street, has wireless access throughout, both Eduroam and another network. On arrival at Registration you will be given instructions and a code for accessing the wireless network. For those without laptops, there will also be a couple of computers available for you to check your emails.

Participation
To request a place at this workshop please complete the  registration/application form. (Please note: Speakers will be sent links to a separate registration form)

Posters

There will be a poster session during the workshop, if you wish to present a poster please provide title/abstract (max 300 words) on the  registration/application form.

Programme

The programme for the meeting is shown below.  Talk/abstract details are available on the scientific website

Poster abstracts are available here.

Wednesday 18 June 2014

08.30-09.15

Registration in the Chapterhouse (Level 1)

09.15-09.55

George Karniadakis (Brown University)

Dissipative Particle Dynamics and the Mori-Zwanzig formulation

09.55-10.35

Aleksandar Donev (Courant Institute of Mathematical Sciences)

A reversible mesoscopic model of diffusion in liquids: from giant fluctuations to Fick's law

10.35-11.00

Coffee/tea break

11.00-11.40

Vagelis Harmandaris (University of Crete)

Hiearchical multi-scale modeling of hybrid liquid/solid systems

11.40-12.20

Eric Vanden-Eijnden (Courant Institute of Mathematical Sciences)

Flows in complex networks: theory, algorithms, and application to Lennard-Jones cluster rearrangement

12.20-14.00

Lunch

14.00-14.40

Peter Coveney (University College London)

Modelling clay-polymer nanocomposites using a multiscale approach

14.40-15.20

Anders Szepessy (KTH, Stockholm)

Molecular dynamics convergence rates

15.20-16.00

Coffee/tea break

16.00-17.00

Poster Introductions

17.00-19.00

Poster Session/Reception

Thursday 19 June 2014

09.15-09.55

Robert Harrison (Stony Brook University)

09.55-10.35

Peter Knowles (Cardiff  University )

First principles computation of strongly-correlated molecular electronic structure

10.35-11.00

Coffee/Tea

11.00-11.40

Chris-Kriton Skylaris (University of Southampton)

Linear-scaling density functional theory

11.40-12.20

Steve Plimpton (Sandia National Labs)

Coarse-graining for modeling of nanoparticles in solution

12.20-14.00

Lunch

14.00-14.40

Tony Lelièvre (École Nationale des Ponts et Chaussées)

Parallel computing techniques to sample molecular dynamics trajectories

14.40-15.20

Claudio Zannoni (University of Bologna)

Multiscale modelling and simulations of liquid crystals

15.20-16.00

Coffee/Tea

16.00-16.40

Noam Bernstein (Naval Research Laboratory)

Smooth Multidimensional Free Energy Surfaces from Gaussian Process Regression

16.40-17.20

Mitchell Luskin (University of Minnesota)

Hyper-QC: A method to coarse-grain space and accelerate time

19.00

Conference Dinner

Friday 20 June 2014

09.15-09.55

Christoph Ortner (University of Warwick)

Optimising Atomistic/Continuum Multiscale Methods

09.55-10.35

Markos Katsoulakis (University of Massachusetts)

Parameter sensitivity and error quantification methods for high-dimensional stochastic dynamics

10.35-11.00

Coffee/Tea

11.00-11.40

Jonathan Weare (University of Chicago)

An improved diffusion Monte Carlo and other ensemble sampling schemes

11.40-12.20

Ben Leimkuhler (University of Edinburgh)

Thermostats and integration algorithms for molecular and coarse-grained dynamics in and out of equilibrium

12.20-14.00

Lunch

14.00-14.40

Gabor Csanyi (University of Cambridge)

Generating interatomic potentials using machine learning

14.40-15.20

Petr Plechac (University of Delaware)

Information-theoretic tools for coarse-graining and parametrization of non-equlibrium systems

15.20-16.00

Coffee and Close

 

 

 

Participants

Name Institution
Bernstein, Noam Naval Research Laboratory
Boateng, Henry STFC Daresbury Laboratory
Bond, Stephen Sandia National Laboratories
Boninsegna, Lorenzo Rice University
Brandani, Giovanni Bruno University of Edinburgh
Cates, Mike University of Edinburgh
Coveney, Peter University College London
Csanyi, Gabor University of Cambridge
Donev, Aleksandar Courant Institute of Mathematical Sciences
Dumitrescu, Lucia Raluca Eindhoven University of Technology
Gang, Tie Qiang Xiamen University
Gerritse, Emma University of Edinburgh
Gobbo, Gianpaolo School of Mathematics, University of Edinburgh
Gourgoulias, Konstantinos University of Massachusetts Amherst
Groen, Derek CCS, University College London
Harmandaris, Vagelis University of Crete
Harrison, Robert Stony Brook University
Henrich, Oliver Edinburgh Parallel Computing Centre
Hepburn, Derek Institute for Condensed Matter and Complex Systems (ICMCS)
Jobbins, Samuel Alexander Cardiff University
Kalligiannaki, Evangelia University of Crete
Karniadakis, George Brown University/Division of Applied Mathematics
Katsoulakis, Markos University of Massachusetts, Amherst
Kermode, James King's College London
Knowles, Peter Cardiff University
Lei, Shulai Institut für Chemie und Biochemie
Leimkuhler, Benedict U of Edinburgh
Lelièvre, Tony École Nationale des Ponts et Chaussées
Li, Shujuan Free University of Berlin / Department of Mathematics & Computer Science
Loach, Christian University of Edinburgh
Luskin, Mitchell University of Minnesota
Marenduzzo, Davide University of Edinburgh
Matthews, Charles University of Edinburgh
Molinari, Nicola Imperial College London
Nectoux, Boris École Nationale des Ponts et Chaussées
Ortner, Christoph University of Warwick
Packwood, David University of Warwick
Pathak, Amar Eindhoven University of Technology
Plimpton, Steve Sandia National Labs
Ramisetti, Srinivasa University of Edinburgh
Sachs, Matthias University of Edinburgh
Sandberg, Mattias KTH Royal Institute of Technology
Shang, Xiaocheng University of Edinburgh
Skylaris, Chris-Kriton University of Southampton
Strickson, Oliver University of Cambridge
Szepessy, Anders Department of Mathematics
Teeratchanan, Pattanasak University of Edinburgh
Tejada, Ignacio Université Paris-Est, Laboratorie Navier
Trstanova, Zofia INRIA Grenoble
TSOURTIS, ANASTASIOS University of Crete, Greece
Vanden-Eijnden, Eric Courant Institute, New York University
Vandin, Giulio Università degli Studi di Padova
Weare, Jonathan University of Chicago
Zannoni, Claudio University of Bologna
Zhang, Jun University of Strathclyde