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Theoretical Modelling

The theoretical and modelling teams of the CNR-IMM aim at creating a common framework of complimentary analytical and numerical skills for the study of physical phenomena related to materials, processes and devices.  To this scope, a broad set of modelling expertise and numerical tools (some of them developed in house) are available and applied to timely issues in condensed matter physics, materials science, quantum technologies and related interdisciplinary topics.

The current interests include:

  • Enabling methodologies for quantum technologies.
  • Computational studies of future device architectures for classical and quantum computation.
  • Ab initio investigation of innovative materials, nanostructures and nanosystems.
  • Ab initio studies applied to advanced experimental techniques.
  • Stochastic thermodynamics and kinetic phenomena.
  • Multi-scale simulation of devices and processes.
  • Computational electrodynamics and electromagnetism.   
  • Compact-model development.


Coordinator: La Magna Antonino

Finite Element Method (FEM) simulations for MEMS Energy Harvesting devices


The Finite Element Method (FEM) simulations activity at CNR-IMM supports the design of MEMS devices for low power consumption and Energy Harvesting applications....

High Performance Computing Center


First-principles DFT calculations require High-Performance Computating. At IMM-Lecce the following main computational resources are  available:

cluster HPXC4000 with 16 nodes (128...
Modeling of advanced organic materials for energy and biology


We apply computational electronic structure methods, in particular (time-dependent) density functional theory, to investigate the basic properties of molecular materials used in...

Computational Plasmonics


We study the optical properties of metallic nanostructures using the classical methods (discrete dipole approximation) and non-local approaches (quantum hydrodynamics, time-dependent...

Development of Density Functional Theory Methods


We develop Density Functional Theory (DFT) exchange-correlation (XC) and kinetic energy (KE) functionals. First principles Kohn-Sham (KS) calculations allow a reliable prediction of...

Enabling techniques for quantum technologies

Noisy quantum networks are paradgmatic architectures in quantum information, and more in general in fields where exploiting quantum dynamics may lead to fundamental advantages in performing...

Theoretical Modelling in Rome Unit - An overview


The theoretical modelling activities ongoing in the IMM - Rome are strictly related and complementary to the experimental activities currently pursued in this Unit.

Layout of a...
Electronic and optical properties of novel materials, and Modelling of biological systems

The modelling and computational expertise that can be found in the Bologna unit reflects the different types of approach that are used to corroborate different activities that range from...

Theory, Numerical Simulation and Modelling


The theoretical-computational activity at the CNR-IMM aims at bridging the gap between the atomic and quantum phenomena that rule interactions and processes...

Agrate unit, theoretical technology area

The theoretical activity of the unit of Agrate Brianza is mainly focused on the simulation of material and devices that can meet the needs of present and the forthcoming nano-electronic industry...