Theory Projects
Active projects
OXIREC - Modelling Oxide Interfacial Reconstruction
One of the most challenging problems in material science is establishing a relation between material’s properties and interfacial structure.
ESC2RAD- Enabling Smart Computations to study space RADiation effects
This project aims at establishing a fundamental and applied research program via the set up of a new “virtual modeling lab” which will open the path towards a change of paradigm in the modelling of Space Weather impact.
E-CAM - An e-infrastructure for software, training and consultancy in simulation and modelling
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 importance. Building on the already significant network of 15 CECAM centres across Europe and the PRACE initiative, it will create a distributed, sustainable centre for simulation and modelling at and across the atomic, molecular and continuum scales.
ElectronStopping - Electronic stopping power from first principles
The Electronstopping project is focused on the creation of a flexible and general method that will make possible to accurately calculate and analyze the electronic stopping power in a large variety of materials.SIESTA-PRO: Spanish Initiative for Electronic Simulations with Thousands of Atoms: Código Abierto Con Garantía y Soporte Profesional
The aim of SIESTA-PRO is taking the open-source SIESTA program (a program for the first-principles simulation of matter and materials) to high standards of competitiveness in international industrial scene. It is a collaboration led by Simune Atomistics Ltd, a company offering simulation services to high-tech industry, with three research institutions as partners. The research groups will develop new key strategic features into SIESTA, while Simune will develop tools to increase its usability in industrial environments.