CP2k UK Users' and Developers' Meeting


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 G
areth Tribello, Queen's University Belfast
Dr Bin Gu, Queen's University Belfast
Prof Jochen Blumberger, UCL
Dr Emiliano Poli, ICTP Trieste


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



Registration and Lunch


Welcome Clotilde Cucinotta (ICL)


Molecules at the solid/liquid interface: understanding experiments with simulations

Marcella Iannuzzi, University of Zurich (CH)


Controlling the preferential motion of chiral molecular walkers on a surface

Lev Kantorovich, King's College London (UK)


Electrochemistry and Molecular Electronics from Projector Operator-based Diabatization (POD)

Jochen Blumberger, University College London (UK)


Coffee Break


Reflections on 10 years of PLUMED

Gareth Tribello, Queen's University Belfast (UK)


The time-dependent electronic response of liquid water to energetic ionic projectiles

Bin Gu, Queen’s University Belfast


The Role of Cation-Vacancies and Terminations for the Electronic and Optical Properties of Aluminosilicate Imogolite Nanotubes: A Non-local, Linear-Response TDDFT Study

Emiliano Poli, ICTP (IT)


Flash presentations



Informal networking, refreshements provided

Discussion (future plans/ build network to provide forum for those that can't be here)



full abstracts and participants list 


Deadline 1st of June for talk submission

Please fill the form to register


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



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