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The research activities in the thematic area of nanoscale theory modelling and computation are aimed at developing theoretical and computational methodologies as well as their implementation in the related high performance computing software, to model and predict phenomena and experiments of systems at the nanoscale. These include first-principles approaches for molecules, small nanoparticles and materials; atomistic and coarse-grained molecular dynamics simulations for (bio)molecules; density functional theory approaches to study electronic, optical and magnetic properties of nanosystems and molecules; novel theoretical approaches to simulate the real time evolution of molecules interacting with plasmons and light; effective-mass schemes to handle complex nanostructures that are beyond the reach of first-principles tools. The impact of these methodologies ranges across various applications spanning from medicine to energy conversion, quantum optics and telecommunication, optical sensing and molecular spintronics.


Developments of advanced DFT methodologies. DFT has been extended to include the description of additional quantum states by introducing advanced functional forms. Recent theoretical developments have demonstrated that starting from standard results of first-principles simulations, it is possible to derive two estimators, namely aplasmonicity index and a “natural” metric distance of electronic correlations, to quantify the plasmonic character of optical excitations in nanostructures and the internal correlationsin different materials, respectively.


Electronic, Magnetic, and Optical Properties. Novel ab-initio modeling for the optical time resolved experiments applied to low dimensional systems, have revealed the importance of many body effect even in the low pumping regime. Ab initio ground and excited-state calculations are able to clarify the role of quantum confinement effect and of the surface orientation, in anatase nanosheets. Large scale DFT simulations have captured the microscopic mechanisms behind the magnetic coupling between magnetic molecules and substrate, and have suggested possible switching mechanisms, a key element in the realization of functional molecular magnetic devices.


Effective-mass schemes, Model Hamiltonians, and Many-Body Physics in Nanosystems. Powerful non ab-initio approaches are applied to complex nanosystems such as quantum wires, dots, carbon nanotubes, two-dimensional structures, which focus on the relevant low-energy scales to highlight complex collective quantum behavior and novel many-body insulating phases.


Coarse-Grained Force Fields. Computational modeling of the membrane penetration mechanisms by peptide-aggregate could be greatly facilitated by using simplified coarse grain (CG) models. Recent strategy have been developed to build and optimize statistics based analytical CG force fields, particularly suited to account for the common interaction motives between biopolymers.

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