Research Associate @ Laboratory of Molecular Magnetism (University of Florence)

Description: The main objective of the project is to achieve a deeper understanding of the microscopic mechanisms underlying the magnetoelectric effect and chiral-induced spin selectivity (CISS). In this regard, a series of interesting molecular and spinterface systems will be studied. The use of a periodic calculation approach is mandatory when working with crystals and thin films. This choice is required to consider all the possibilities also from the necessity that can define the structure of molecular interest (packaging effects, polarization effects of first neighbors, etc.). Non-relativistic and scalar-relativistic methods based on the functional theory of periodic density (p-DFT) can guarantee accuracy on geometric parameters and detect any magneto-electric and CISS effects. They can be used as approaches on mixed Gaussian and plane waves or pure plane waves. The anisotropy of the magnets can therefore be calculated on the geometries obtained in homogeneous electric fields or selectively applied to particular directions. Pure scalar-relativistic methods will also be used within post-HF approaches on single molecules extracted from p-DFT geometries by applying a more accurate calculation of the static and dynamic required for accurate computations of magnetic properties. For CISS systems, the most favorable adsorption site will be found for the different chiral molecules by thermodynamic criteria. Static or dynamic sampling will be used. The density of states and the magnetic/spectroscopic properties of hybrid systems will be studied. Finally, DFT/post-HF approaches on simple cluster models will also be considered for a more accurate electronic/magnetic characterization of the chiral molecules once adsorbed.

Curricular requisites and academic titles:

- Chemical Sciences (LM-54) Or equivalent degree awarded abroad

- Physics (LM-17) Or equivalent degree awarded abroad

- Materials science and engineering (LM-53) Or equivalent degree awarded abroad

- Scientific-professional curriculum suitable for the conduct of research

Address:

Department of Chemistry "Ugo Schiff", Via della Lastruccia, 3-13 Sesto Fiorentino (FI)

Contact Prof. Federico Totti ([email protected])

The Call Announcement can be found here: https://titulus.unifi.it/albo/viewer?view=files%2F004744155-UNFICLE-bc347886-2d81-4a19-a4a9-fda1a80a046e-000.pdf

Required knowledge:

The candidate will have to perform ab initio calculations both in the gas phase and in the condensed ones: bulk and hybrid. Experience with calculations with magnetic systems and/or using software packages such as ORCA, CP2K, MOLCAS, and QuantumEspresso will be considered a plus.

Knowledge in machine-learning techniques and in molecular mechanics will be also positively considered. Some experience in shell scripting or programming in Python or Fortran is welcome.