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ICN2 (The Catalan Institute of Nanoscience and Nanotechnology) is an independent research organisation based in Barcelona, and funded by the government of Catalonia and the Spanish Research Council (CSIC). It is a center with a broad focus on activities related to Nanoscience and Nanotechnology, and it is considered as a Center of Excellence by the Spanish government since 2014, having received twice the “Severo Ochoa” distinction. The research group from ICN2 participating in MaX is the “Theory and Simulation” group, led by Pablo Ordejón. The group participates in several projects funded by the EU H2020 Program, and by the Spanish “Agencia Estatal de Investigación”. It also collaborates with the spin-off company SIMUNE (of which Prof. Ordejón is a co-founder), dedicated to provide computer simulation services to companies developing innovative and cutting edge technology based on the properties of the materials at atomic scale.
The group is one of the founding and leading developers of SIESTA. The research background is mostly on the development of theoretical methods and computational algorithms for atomistic simulations, and their application to nanoscale systems. Particular interest is taken in the transport properties (electronic and thermal) at the nanoscale, the study of low dimensional materials (including 2D materials like graphene and others, but also surfaces, and 3D crystals with electronic properties characteristic of low-dimensionality, like Charge Density Waves). A direct collaboration with experimental groups is a fundamental cornerstone for the ICN2 group, both within the institute and with external collaborators.
Tasks in MAX
Within MAX, ICN2 mainly contributes with software development expertise, focused on the SIESTA suite. The main goals are the enhancement of the functionalities and performance of SIESTA and the implementation of robust plugins and workﬂows for HPC and HTC interfacing with SIESTA.
CSIC is a Linked Third Party to ICN2 in the MAX project. It participates through ICMAB (the Institute for Materials Sciences of Barcelona), which is one of the flagship institutes of the Spanish Research Council. It was awarded the “Severo Ochoa” excellence distinction in 2016 in recognition of its world-class research profile in key areas of materials science. The researchers participating in MaX are members of the Laboratory of Electronic Structure of Materials, a theory group at ICMAB with a strong profile in the development of ab-initio simulation methods and their application to the understanding of fundamental properties of materials.
The group is one of the most active contributors to the development of the SIESTA code, including its overall architecture and code-development coordination issues, and participates in international initiatives on scientific software development, data management and computational frameworks. The group has applied its skills to a wide variety of problems, from solid-state chemistry to the bonding of molecules on surfaces, frequently in collaboration with experimentalists.
Tasks in MAX
The group contributes to MAX its software development expertise, mainly focused on the SIESTA suite (further enhancement, optimization, and integration in the AiiDA framework), but extending to general issues of code organization, interfaces, and interoperability.