CP2K (https://www.cp2k.org) is a robustly parallelised, modern code with different functionalities, from classical molecular dynamics to electronic structure calculations, from GW to TDDFT, from QMMM to Potential and free energy methods and Monte Carlo.
With this workshop, we aim at forming a platform of discussion, collaboration and exchange of ideas among the growing CP2K community in the UK.
Our aim is to illustrate the potential of CP2K and its latest developments, lower the barrier to use/develop the code, and discuss possible ways to grow the CP2K community in the UK.
We plan an interactive one day workshop, which will foster the general interest for computational methods for the simulation of materials and molecular systems and greatly benefit graduate students and early stage researchers, encouraging them to expand their knowledge and network with established scientists.
Invited speakers:
Dr Marcella Iannuzzi, University of Zurich
Prof Lev Kantorovich, King's College London
Dr Gareth Tribello, Queen's University Belfast
Dr Bin Gu, Queen's University Belfast
Prof Jochen Blumberger, UCL
Dr Emiliano Poli, ICTP Trieste
Venue:
Room G23/24
Molecular Sciences Research Hub (MSRH)
Imperial College London
White City Campus
80 Wood Lane
London W12 0BZ
see map! More info about the venue here!
DATE: 14th of June 2019
programme:
|
11:30 |
Registration and Lunch |
|
12:20 |
Welcome Clotilde Cucinotta (ICL) |
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12:30 |
Molecules at the solid/liquid interface: understanding experiments with simulations Marcella Iannuzzi, University of Zurich (CH) |
|
13:00 |
Controlling the preferential motion of chiral molecular walkers on a surface Lev Kantorovich, King's College London (UK) |
|
1330 |
Electrochemistry and Molecular Electronics from Projector Operator-based Diabatization (POD) Jochen Blumberger, University College London (UK) |
|
14:00 |
Coffee Break |
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14:30 |
Reflections on 10 years of PLUMED Gareth Tribello, Queen's University Belfast (UK) |
|
15:00 |
The time-dependent electronic response of liquid water to energetic ionic projectiles Bin Gu, Queen’s University Belfast |
|
15:30 |
Emiliano Poli, ICTP (IT) |
|
16:00 |
|
|
16:15
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Informal networking, refreshements provided |
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Discussion (future plans/ build network to provide forum for those that can't be here) |
|
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17:30 |
Close |
full abstracts and participants list
Registration:
Deadline 1st of June for talk submission
Please fill the form to register
Organisers:
Dr Clotilde Cucinotta, Imperial College
Dr Matt Watkins, University of Lincoln
Dr Alin Elena, STFC Daresbury Laboratory
Sponsors: CCP5, CCP9 and UKCP, IOP Computational Physics Group and EPSRC via grant grant EPSRC EP/P033555/1
UKCP
