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The issue #4 of the MaX (No replies)

3 weeks ago
blackmarch103 3 weeks ago

The issue #4 of the MaX (Materials Design at the Exascale) newsletter is now ready and accessible. In this number we mainly focus on:

-Exciton insulator phase in carbon nanotubes. Electronic and optical properties of carbon nanotubes are investigated under the presence of an external magnetic field using the MaX flagship code Yambo.

-Advanced capabilities for materials modelling with Quantum ESPRESSO. A new paper documenting recent advances in the MaX flagship code Quantum ESPRESSO is presented.

-A new workflow for the calculation of thermal properties of nanofluids. A novel protocol developed by the MaX ICN2 team is introduced.

-Computational protocols for friction and tribochemistry. A new computational protocol to calculate adhesion and shear strength in a high throughput way is now available.

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Ab initio (from electronic structure) calculation of complex processes in materials