Physicists, chemists and computer scientists join forces in this project to further high performance numerical simulation of materials, by developing and deploying a new platform for parallel, hybrid quantum/classical simulations. The platform synthesizes established functions and performances of two major European codes, SIESTA and DL_POLY, with new techniques for the calculation of the excited states of materials, and a graphical user interface allowing steering, visualization and analys is of running, complex, parallel computer simulations.
The platform couples a novel, fast TDDFT (Time dependent density functional theory) route for calculating electronic spectra with electronic structure and molecular dynamics methods particularly well suited to simulation of the solid state and interfaces.
The software will be capable of calculating the electronic spectra of localized excited states in solids and at interfaces. Applications of the platform include hybrid organic·inorganic materials for sustainable development, such as photovoltaic materials, bio- and environmental sensors, photocatalytic decontamination of indoor air and stable, non-toxic pigments.
It uses Tulip framework for molecular rendering.
See nossi.gforge.inria.fr for more information.