The position is funded by the Spoke Materials and Molecular Sciences of the newborn National Centre for HPC, Big Data and Quantum Computing, and it will likely involve fruitful interactions and collaborations within the broad Italian and European electronic structure community, as well as with local top-notch experimental groups at the Physics Department, at CNR-IOM and at Elettra (synchrotron and free-electron laser facility). The activities related to this position are within the scope of a work package dedicated to “Big Data Generation and Harnessing”, which includes projects on methods development and applications of automated high-throughput workflows, machine learning (ML) and multi-scale & coarse-grained modelling.
The postdoc will work on the development and application of ML interatomic potentials to study complex phenomena in 2D and van der Waals materials at finite temperature.
Applications will range from the simulation of growth processes and catalysis to the study of CDWs, phase transitions, moiré patterns, monolayer-substrate interactions and anharmonic effects.
In addition, we are also interested in the study of the interplay between spin-orbit and temperature in 2D, especially for spintronics and topological materials.
There is quite some flexibility in the research topics to be pursued, within the constraints dictated by our commitment with the funding source.
Beyond application-oriented studies, the position also involves the development of robust protocols and automated AiiDA workflows for constructing ML potentials, including the generation and dissemination of first-principles data sets and model training procedures based on deep neural-network approaches (e.g. DeePMD and NequIP).
The ideal candidate has a robust and documented expertise in the use of electronic-structure simulation software (e.g. Quantum ESPRESSO) and classical MD (e.g. LAMMPS), including the exploitation of HPC infrastructures and materials’ informatics (e.g. AiiDA). Previous experience with ML methods is considered a plus, but definitely not required.
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