Workshop Scientific Reports

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State-of-the-Art Workshops (SAWs)

These workshops survey new methods and algorithmic developments in simulation and establish the codes and software modules that should be included in the E-CAM repository. They establish the current state-of-the-art and highlight the immediate developments required. Workshops take place every two years in each of our four scientific areas of E-CAM and are open to academics and industrialists partners.

SAWs workshop reports

Improving the accuracy of ab-initio predictions for materials

17 - 20 September 2018, CECAM-FR-MOSER, France

Short description: The State-of-the-Art workshop in the E-CAM Electronic Structure Work-Package (WP2) gathered together 38 participants from the academic research world, shared in a rather equilibrated fashion among Density Functional Theory, Quantum Monte Carlo and Machine Learning communities, and one industrial researcher from Scienomics. Key topics to the development of the field of computational materials science from first principles were thoroughly discussed, from which the following outcomes have emerged:  (1) Importance of computational benchmarks to assess the accuracy of different methods and to feed the machine learning and neural network schemes with reliable data; (2) Need of a common database, and need to develop a common language across different codes and different computational approaches; (3) Interesting capabilities for neural network methods to develop new correlated wave functions; (4) Cross-fertilizing combination of computational schemes in a multi-scale environment; and (5) Recent progress in Quantum Monte Carlo to further improve the accuracy of the calculations by taking alternative routes. Limitations in the field and open questions were also debated, as described in the workshop scientific report.

Large Scale activated event simulations

1 - 3 October 2018, CECAM-AT, Austria

Short description: The State-of-the-Art workshop in the E-CAM classical molecular simulation work-package (WP1) brought together 40 participants including scientists from non-academic research centres, to discuss computational approaches capable of addressing time scale problems in complex systems in materials science and biophysics. Scientific discussions at the workshop centred around three fundamental computational challenges closely related to the time scale problem of classical MD simulation: (1)  The calculation of the populations of metastable states of an equilibrium system; (2) The sampling of transition pathways between long-lived (meta)stable states and the calculation of reaction rate constants; and (3) The extraction of useful mechanistic information from the simulation data and the construction of low-dimensional models that capture the essential features of the process under study. The main outcomes from each discussion are described in the workshop report.

Two open discussion sessions revolved on efficient path sampling methods and the identification of reaction coordinates; and how machine learning approaches can be used to make progress in this area. Another important goal of the workshop was to debate about how to facilitate the use of simulation and modelling in industrial settings, with the workshop participants with industrial experience emphasing the importance of detailed project management and, in particular, the need to have very clear agreements about intellectual property rights.

State-of-the-Art Workshop in Mesoscale and Multiscale Modelling

29 May - 1 June 2017, CECAM-IRL, University College Dublin, Ireland

Short description: The 3 day State-of-the-Art Workshop in the E-CAM Meso and Multiscale Modelling Work Package (WP4)  brought together 44 participants, and focused on the identification of the (i) current challenges; (ii) existing software solutions and their limitations; and the (iii) need for further development of meso- and multiscale methods and codes. Given the spirit of the workshop, focused on a survey of the state of the art, the main outcomes of the discussions aimed at setting the stage for promoting further development and creating the best research environment. The event recognized the needs to advance in the establishment of mesoscopic models and their proper calibration to convert them into quantitative predictive tools. The event also served to agree that in the next four years we can expect a consolidation of different mesoscopic methods developed over the last ten years and a more systematic analysis to be able to combine them with molecular methods.

State-of-the-Art Workshop in Electronic Structure

12 - 14 September 2016, Cranage Hall, United Kingdom

Short description: The 3 day workshop in the E-CAM electronic structure work-package (WP2) brought together 23 participants. Density functional theory is now a mature technology that is increasingly finding application industrially. Industrial use demands accuracy, which is now being addressed by validation and verification exercises such as the D Codes Project. A recurring theme of the meeting was the importance of having well specified error bars, and clear definitions of applicability of the different methods. It also was clear that dynamics, multi-scale modelling and finite temperature effects remain challenging topics. To expand the applicability of DFT, and post DFT theories, advanced techniques from computer science are already being applied and can be expected to play an increasing role, these include not only the use of massively parallel hybrid CPU/GPU hardware, but also efficient strategies based on machine learning.

State-of-the-Art Workshop in Reaction Coordinates from Molecular Trajectories

29 August - 2 September 2016, Lorentz Centre, Leiden, The Netherlands

Short description: The 5 day workshop in the E-CAM classical molecular simulation work-package (WP1) brought together 31 participants, and focused on the identification of reaction coordinates and the construction of reliable models from atomistic simulation data, such as nucleation at phase transitions, drug binding, protein-protein interactions, protein folding, association, and self-assembly. The computational methodologies discussed are relevant to fields ranging from physics and chemistry, to materials science and molecular biology. Several issues were discussed and partially resolved, including for instance, how to use machine learning to find collective variables and reaction coordinates. A series of community needs for methods and software tools were identified.

State-of-the-Art Workshop in Quantum Dynamics

6 - 10 June 2016, CECAM EPF Lausanne, Switzerland

Short description: The 5 day workshop in the E-CAM quantum dynamics work-package (WP3) brought together 40 participants. New methodologies or major enhancement of existing methods of quantum dynamics were identified including: ring polymer molecular dynamics at the cost of classical molecular dynamics, which paves the way for the inclusion of quantum effects in condensed phase reactions, and in biological processes. Quantum dynamical simulations are increasingly relevant to industry, including hardware design (e.g. coherence and interference effects for quantum control or design of q-buts), pharmaceuticals (e.g. tunneling in enzymatic reactions), and energy production or storage. In the context of E-CAM, new simulation methods and algorithms for quantum computing are being developed with IBM, with similar collaborations involving other participants. Surface hopping and multiple spawning are methods of choice to simulate excited-state dynamics of molecular systems. Applications of these techniques to dyes and emitters have been reported, and brought insight to the design of molecules for various applications such as dye solar cells (e.g. collaborative projects with Dyesol, BASF) or organic light emitting diodes (with BASF, Novaled). Excited state, and in particular non-adiabatic dynamics is potentially interesting also for pharmaceutical companies, for example, to prevent photo damage leading to skin cancer.

 

Scoping Workshops (SCOWs)

Industrialists and academics work together to sharpen and focus the work plan for the project. Academics outline the major advances to be expected in each interest area with an emphasis on application. Industrial partners outline, in general terms, the areas that they wish to see developed and the kind of support that they require. These workshops are open to academics and industrialists.

SCOWs workshop reports

Scoping workshop: Building the bridge between theories and software: SME as a boost for technology transfer in industrial simulative pipelines

23 - 25 May 2018, Fondazione Instituto Italiano di Tecnologia (IIT), Genoa, Italy

Short description: This E-CAM workshop brought together top-level scientists of the E-CAM community with expertise in statistical mechanics, multi-scale modeling and electronic structure, and representatives of pharmaceutical and material industries, with the final objectives to identify the major gaps which still hamper a systematic exploitation of accurate computer simulations in industrial R&D. Special attention was given to the role of SMEs devoted to simulative software development, and several software vendor SMEs were present at the meeting. The meeting highlighted the role of software vendor SMEs as a key link for the uptake of modelling in industryThey can play an increasingly important role not only in translating the science developed in academia into a proper technological transfer process, but also in building a scientific bridge between the industry requirements in terms of automation and the new theories and algorithms developed at an academic level. There was also a consensus that EU funded Centers of Excellence for Computing Applications, such as E-CAM, can provide an opportunity to enhance the expertise and scope of software vendors SMEs.

Scoping Workshop "Solubility prediction"

14 - 15 May 2018, CECAM-FR-RA, Ecole Normale Supérieure de Lyon, France

Short description: In this workshop were discussed the tools that allow an unprecedented deconstruction of the relative importance of molecular solvation and crystal packing on solubility. Recent work includes a systematic experimental approach to examine key thermodynamic functions such as sublimation and hydration properties as a function of structural modifications and a comprehensive computational approach to solubility, from chemical informatics approaches to advanced molecular simulations.

Scoping Workshop "Dissipative particle dynamics: Where do we stand on predictive application?"

24 - 26 April 2018, CECAM-UK-HARTREE, United Kingdom

Short description: This workshop brought together the leaders in the field to ask the question, where can Dissipative particle dynamic (DPD) offer predictive insight currently, and what is required to improve the method and application to enable improved predictive capability in the future? The workshop was dominated by discussion on four key areas; parameterization, applications, new methods and software. All of the talks were of high quality and covered topics such as the introduction of hydrogen-bonding into DPD, coupling DPD to higher length scale simulations and how to simulate surfaces effectively.

Scoping Workshop "From the Atom to the Material"

18 - 20 September 2017, CECAM-UK-JCMAXWELL, University of Cambridge, United Kingdom

Short description: The Scoping Workshop "From the Atom to the Material" that took place in Cambridge in September 2017, aimed at opening up the dialogue between modellers and industrial users with the intention to discuss and review: (i) examples of use case requirements from industry for modelling and simulation under the general objectives of ‘From the atom to the material’ and the timescales for these requirements; (ii) which of these requirements can already be fulfilled by current simulation and modelling capabilities; (iii) which of these requirements will be fulfilled by methods and technologies currently under development; and (iv) gaps in capability. The meeting was divided into themes with clear steers given to the speakers and discussion sessions in between, from which emerged a set of recommendations identified in the workshop report.

Extended Software Development Workshops (ESDWs)

These workshops train scientists in the development of modular codes for high performance machines. Documentation and testing are key components of the workshops and the associated on-line manuals and test cases are made available through the E-CAM software repository. ESDWs are open to scientists in industry and academia at different stages of their careers.

ESDWs workshop reports

ESDW15: Topics in Classical MD

3 - 12 April 2019, CECAM-FR-RA, ENS Lyon, France

ESDW11: Quantum Dynamics

18 - 29 June 2018, CECAM-FR-MOSER, Maison de la Simulation, Saclay, France

ESDW10: Scaling Electronic Structure Applications

7 - 18 January 2019, CECAM-IRL, University College Dublin, Ireland 

ESDW9: Intelligent High Throughput Computing for Scientific Applications

16 - 20 July 2018, CECAM-IT-SIMUL, Politécnico de Torino, Turin, Italy

ESDW8: Meso and multiscale modeling

18 - 29 September 2017, CECAM-DE-MMS, Freie Universität Berlin, Berlin, Germany

ESDW7: Quantum MD

17 - 28 July 2017, CECAM-IRL, University College Dublin, Dublin, Ireland

ESDW6: Classical Molecular Dynamics

14 - 25 August 2017, CECAM-NL, Lorentz Centre, Leiden, The Netherlands

ESDW5: Trajectory Sampling

14 - 25 November 2016, CECAM-AT, Traunkirchen, Austria

ESDW4: Meso and Multiscale Methods

3 - 14 July 2017, CECAM-ES, University of Barcelona, Spain

ESDW3: Wannier90 Software Development Workshop

12 - 16 September 2016, San Sebastian, Spain

ESDW2: Quantum Mechanics and Electronic Structure

27 June - 8 July 2016, CECAM-FR-MOSER, Maison de la Simulation, Saclay, France

ESDW1: Electronic Structure Library Coding - Solvers

6 - 17 June 2016, CECAM-ES, The Zaragoza Scientific Center for Advanced Modeling, Zaragoza, Spain

Other workshops

Other workshop reports

PRACE/E-CAM Spring School on Molecular and Atomic Modelling

16 - 20 May 2016, University College Dublin, Ireland

Short description: This workshop, which attracted 32 participants from across Europe, focused on parallel programming models, emerging HPC platforms and a range of scalable molecular dynamics and electronic structure codes. Among the lecturers there were representatives from the DL_POLY, CP2K and GROMACS, Quantum Espresso, SIESTA and ASE developer communities as well as PRACE application performance experts.

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