Extended Software Development Workshop in meso and multiscale methods
- Ignacio Pagonabarraga (CECAM EPFL, Switzerland)
E-CAM is a EINFRA project funded by H2020 aims at creating, developing, and sustaining a European infrastructure for computational science applied to simulation and modelling of materials and of biological processes of industrial and societal interest. E-CAM will create, develop and sustain a European infrastructure for computational science applied to simulation and modelling of materials and of biological processes of industrial and societal interest. ECAM will build on the considerable European expertise and capability in this area of significant industrial and scientific relevance.
E-CAM is organized around four scientific areas : Molecular dynamics, quantum dynamics, electronic structure and meso and multi-scale modelling. ECAM gathers a number of groups with complementary expertise in the area of meso and multiscale modeling. The aim of the involved groups in this area is to
produce the necessary software by combining software modules. It is also interested in developing appropriate software that can bridge different descriptions (quantum, classical, continuum) in a sequential coupling scheme in which input parameters are computed at the higher resolution and then used in the lower resolution model.
The inclusion of atomistic or electronic detail and the short time-steps required in most quantum and classical MD calculations limit the system size and the total time accessible with these methods. For phenomena of relevance to academia and industry that occur on longer time and distance scales (such as protein folding, polymer and surfactant structuring, lubrication and blood cell flow) it is useful to integrate out some of the underlying degrees of freedom and to develop coarse-grained models. These mid-scale or meso-scale models can be studied using suitably adapted simulation techniques from classical simulations and by developing new techniques that go beyond the particle-based description. Equally important and challenging is the requirement to work across more than one length or timescale at the same time, using multi-scale simulation techniques targeted at the production of new materials with tailored macroscopic properties (for example dislocations, grain boundaries, active sites). While considerable theoretical work exists in this domain, there is no generally accepted code in the community
The extended software development workshops constitute one of the relevant activities that shape E-CAM. In this proposal, we plan to organize an extended software development workshops on Mesoscopic and multiscale modelling. This activity will play an instrumental role to produce the necessary software by combining software modules. The development of this software, with a strong scientific motivation, will be one of the central procedures to contribute to the E-CAM software library.
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