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Friday, 28 November 2014

An ICN2 spintronics project receives 22 million supercomputing core hours from PRACE

The ICN2 Group led by ICREA Research Prof. Stephan Roche obtained, through a very competitive peer review process, supercomputing time from PRACE (Partnership for Advanced Computing in Europe). The project is focused on the development of strongly efficient linear scaling methods to compute the Hall conductivity of two-dimensional disordered materials, such as graphene.

The project entitled ‘Longitudinal and transverse electronic transport in atomically doped graphene from first principles’, led by ICREA Research Prof. Stephan Roche, received 22 million core hours from PRACE (Partnership for Advanced Computing in Europe). PRACE offers world class computing and data management resources and services through a very competitive peer review process.

After initially applying unsuccessfully for a PRACE project, Prof. Roche consulted with colleagues at the Barcelona Supercomputing Centre (BSC), one of the four hosting members of PRACE. Together they worked to achieve a code fully operational for use in the PRACE infrastructure. After an intense preparation work, the approval arrived.

The project is focused on the development of strongly efficient linear scaling methods to compute the Hall conductivity of two-dimensional disordered materials, such as graphene. The computational strategy was based on a real space implementation of transport coefficients, and on the Lanczos approach to compute off-diagonal elements of the Green's function matrix.

This enabled simulations of disordered materials with several tens of millions of atoms in geometries of arbitrary complexity, thus reaching a quantitative and predictive power for comparison with experimental data achieved in real materials. With the size and complexity of these systems, the use of supercomputers like the ones proposed by PRACE is necessary in order to stay at the forefront of worldwide scientific competition.

Information via: International Science Grid This Week (iSGTW)