NANODYN · Theory of Dynamical Processes in Semiconductor Nanostructures

We envision to develop a computational method base on first-principles (i.e., ab-initio) and empirical pseudopotentials that is, unlike any other method, able to treat the relevant size range of semiconductor nanostructres (i.e., between 1000 and one million atoms), on an atomistic footing, including dynamical effects at the many-body level. The method will be developed following a bottom-up approach, i.e., starting from the most accurate description available such as density functional theory. The vibrational and electronic properties obtained this way for small clusters consitute the back-bone of the method and will be used to construct a robust and accurate desciption based on classical force fields (for the phonons) and semiempirical pseudopotenitals (for the electrons). The results obtained, including electron-phonon coupling, will then be used in a configuration interaction approach that will give us access to the correlated many-body wave functions of the excitation. The developments lean on developments undertaken by the P.I. in the last 6 years and will be accurate and general; being able to deal with arbitrary shapes and a wide range of materials. From the resulting many-body wave functions (including phonons) a wide range of new physical effects will be available, such as electronic relaxation times, spin relaxation times, temperature effects, Raman spectra, Polaron couplings, photon linewidth, which are key components in fields such as quantum information/computing, spintronics, lasers, nano-electronic devices, photovoltaic and even medicine. Besides its relevance for nanotechnology, the development presented here will have a significant impact for basic science research. Many of the concepts valid in solid-state physics are challenged in the nanometer scale and many fundamental discoveries can be expected that cross the boundary of physics to chemistry and biology.