Development of Theories and Software

IOM has a longstanding tradition in code and method development for material science modeling at the atomic scale

IOM is strongly committed to the development and maintenance of several open-source community codes and software packages.

Quantum Espresso

IOM participates and contributes to the development of the Quantum Espresso software. Quantum ESPRESSO is a suite for first-principles electronic-structure calculations and materials modeling, distributed for free and as free software under the GNU General Public License. It is based on density-functional theory, plane wave basis sets, and pseudopotentials. In particular, IOM researchers are involved in the development and maintenance of QUANTUM ESPRESSO core libraries, and are coordinating its user and developer community.




MaX - MAterials design at the eXascale

IOM is one of the key players of the European Centre of Excellence MAX (MAterials design at the eXascale). MAX enables materials modelling, simulations, discovery and design at the frontiers of the current and future High Performance Computing (HPC), High Throughput Computing (HTC) and data analytics technologies, boosting EU capacity in computational materials science towards the EXASCALE transition.