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The European High Performance Computing Joint Undertaking (EuroHPC JU)

Computational screening of light induced phase transitions

144,000
Awarded Resources (in node hours)
On Leonardo Booster
60,000
Awarded Resources (in node hours)
On Leonardo DCGP
29 July 2024 - 28 July 2025
Allocation Period

The advent of ultrafast laser sources paved new way in the synthesis of materials, as it has become possible to access new phases of matter (charge density waves, order-disorder phase transitions,  magnetism, ferroelectricity) in the transient period following a laser excitation.

The understanding of light-induced phase transition is still in its infancy and it is still unclear which kind of phases can be accessed after illuminating a given material. 

The goal of the current proposal is to achieve a sound understanding of ultrafast phase transitions in technologically relevant materials and to realize a computational screening of the possible hidden phases induced by femtosecond pulses in materials. 

Methods of choices will be ab initio and molecular dynamics simulations in the presence of a large number of photocarriers forming a thermalized electron-hole plasma.