Institution: ICN2:Catalan Institute of Nanoscience and Nanotechnology
Contact e-mail: agarcia@copc.cat
Published: 11/06/2022
Deadline: 11/30/2022
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Brief Description:

The Theory & Simulations group has broad experience in development and applications of electronic structure tools, including advanced workflows for atomistic modelling in nanoscience. The group is core developer of the SIESTA ab initio method, a flagship code of the MaX European Centre of Excellence for exascale computing in Materials Science (www.max-centre.eu). Within MAGNIFIC we will theoretically explore the interplay between electron, phonons and photons in nanocrystalline silicon for nano-opto-electro-mechanical devices. Interatomic potentials based on ML will be used to build realistic atomistic structures of the grain boundaries in nc-Si, and to study their vibrational (thermal) properties. DFT calculations will be used to characterize the electronic properties and build Effective Hamiltonian models. Methods to incorporate the reciprocal interactions between electrons and phonons at simple grain boundaries from first principles will be explored and developed.

Main Tasks and responsibilities:

1) Implement reliable ML interatomic potentials (MLP) based on DFT calculations for nanocrystalline silicon (grain boundaries and AlN interfaces); 2) building effective Hamiltonian models for the electronic properties of the materials; 3) extract electronic and thermal transport properties from dynamical simulations; 4) prepare scientific documentation, articles and reports; 5) participate in the collaboration with the experimental partners in the project; 6) contribute to other activities in the group.