home » libere » nanoscale theory modelling

NANOSCALE THEORY, MODELLING AND COMPUTATION 

This area targets the development of theoretical and computational competences and applications, as well as their use to model, interpret and predict phenomena and experiments of relevance for the science and technology of materials, systems and devices at the nanoscale.

The main efforts are best described in a multidimensional matrix with axis associated to:

 

(a) methods and computational developments, including: density functional theory developments and new functionals (a1); many body perturbation theory (a2); time dependent density functional theory and new functionals (a3); ab-initio molecular dynamics (a4); molecular dynamics and mechanics (a5); exact or perturbative solution of model hamiltonians (a6); master equation approach and scattering theory (a7).

(b) phenomena and properties, including: density functional theory developments and new functionals (a1); many body perturbation theory (a2); time dependent density functional theory and new functionals (a3); ab-initio molecular dynamics (a4); molecular dynamics and mechanics (a5); exact or perturbative solution of model hamiltonians (a6); master equation approach and scattering theory (a7).

(c) systems: soft organic matter, polymers, fibers (c1); biomolecules and biosystems (c2); surfaces and nanoparticles, including functionalization (c3); confined semiconductor materials: quantum wells, wires, dots (c4); Carbon based nanomaterials, incl graphene, nanotubes, nanoribbons, nanoflakes (c5); other low dimensional and van der Waals systems (c6); hybrid organic/inorganic systems (c7); molecular nanomagnets (c8); hybrid superconducting systems (c9); topological matter (c10); optomechanical systems (c11).

(d) impact: ICT including quantum technologies (d1); energy (d2), mechanics and manufacturing (d3); biomedicine (d4).

 

Most entries in such matrix show some activity of CNR Nano. Some of the main efforts planned for 2017-2019 are listed below, together with their entries in the matrix,

 

* nanoplasmonics & molecular plasmonics, including quantum effects: a1, a3; b1; c3 and c5; d1, d4

* excitonic effects and instabilities in realistic low-D systems: a2, b2, c5, d1

* coherence phenomena in ultrafast spectroscopy of organic and bio- systems: a1, a3 and a6; b5 and b8; c1 and c2; d1, d4

* friction and nanotribology at surfaces: a4 and a5; b6; c3, c5 and c6; d3

* thermoelectrics and heat engines at the nanoscale: a1, a7; b7, b10, b11; c4, c9, c10; d1

* excitations and linear/nonlinear spectroscopies of Si- and Ge-based low-D: a2; b8; c4; d1

* modeling of proteins and protein-nanoparticles interactions for biotechnology and material science: a5; b4; c2 and c3; d4

* Low resolution models of biomolecules and multi-scale simulations of the cell environment a5; b4; c2; d4

* spectroscopy and photophysics of fluorescent proteins and related fluorophores: a1, a3, a5; b4, b8; c1,c2; d4

* nanomagnets for spintronics and quantum technologies: a1, b9, c8, d1

* design and multi-scale modeling of graphene-based materials and epitaxial graphene: a1, a2, a4; b2, b10; c5; d1

* theory of quantum transport, non-equilibrium phenomena and correlations in nanosystems: a2, a6, a7; b3, b5, b7, b10, b11; c4, c5, c6, c9, c10

* entanglement and heat transport in nano-fabricated optomechanical systems: b11, c11

* development and optimization projects for HPC and HT applications for materials and nanosystems: Yambo, Quantum espresso, Octopus: a1, a2, a3, a7; b; c; d .


Valid XHTML 1.0 Transitional