The team NAMASTE (NAnoMAterials and SoFT mattER) groups together researchers in the field of theoretical physics and numerical modeling at the atomic and mesoscopic scale, on nanomaterials and soft matter. The systems studied are semiconductor nanostructures : in 0D, nanocrystals; in 1D, nanowires, nanotubes, graphene nanoribbons; in 2D: membranes, nanocrystal assembly; semiconductor-oxide interfaces; molecular systems : single molecule devices, molecules on surface; biological molecules biologiques : DNA.
Two classes of properties are studied. First properties related to the electronic structure are obtained by ,combining ab initio (Density Functional Theory, TD-DFT and GW approaches) and semi-empirical (Tight-Binding) approaches to simulate the properties of the matter at the nanoscale. The calculations are performed to study the following properties:- optical properties (absorption, photoluminescence)
– effects of Coulomb interactions (excitons, self-energy corrections, Coulomb charging and blockade)
– electron-phonon coupling (Raman, optically-assisted transitions, inelastic transport)
– dielectric properties
– transport properties (Landauer, diffusion)
– STM microscopy and spectroscopy
The second class is the thermodynamics and physical chemistry of nanostructured systems, macromolecular aggregates, and biomolecules, at finite temperature and pressure, and under constraints (mechanical, chemical, thermal, etc) by means of computer simulations. The physical-chemical phenomena of interest range from supramolecular ordering, to interfacial adhesion and aggregation, microscopic mechanics of biomolecules, heat transport in nanostructures, light harvesting, hydrogen storage, and more. From a technical point of view, we focus on the theory, development and application of statistical mechanics, particle-based, and coarse-grained simulation methods (Molecular Dynamics, Monte Carlo, stochastic dynamics, continuum mechanics modelling etc.), from both a classical and quantum-mechanical physics perspective