AlbaNova and Nordita Colloquium
Hans Ågren (Dept. of Theoretical Chemistry, School of Biotechnology, AlbaNova)
FR4 Oskar Kleins Auditorium
Thursday 29 March
15:00 - 16:00
Scientific computing with applications on materials properties has traditionally exhibited a gap between the macro and micro scales, as these have been approached by widely different theoretical methodologies, the quantum description at the micro scale and classical and statistical mechanics at the macro scale. At present one witnesses trends that are promising for closing this gap, aiming to cover also nano-phenomena at the meso-scale; these are the so-called multi-scale technologies which combine quantum and classical mechanics in various ways. According to this concept, the existing elements of materials modelling, from quantum first principles simulations to meso- and macro-scale modelling, are to be unified in a self-consistent scheme, where each level of modelling generates information to be fed into the next level. By using multi-scale modelling one thus goes through several characteristic length and time scales in which different physical models of varying levels of theoretical sophistication are applied and tied together. In this talk I will discuss these aspects, and present some examples of multiscale – or multiphysics – modeling for structure and properties of soft materials, essentially organic, polymeric or biological materials.