NANOQUANT project - objectives

NANOQUANT integrates basic and applied science by combining the development of theory and computational technology for the study of nanomaterials with their application to the design and characterization of such materials. On the one hand, NANOQUANT will provide new insight and better techniques for electronic-structure simulations; on the other hand, it will predict new materials, with properties made to order. NANOQUANT collects European experts with the aim to produce world-leading software for quantum modelling of nanomaterials. The NANOQUANT proposal is interdisciplinary in that it unites basic quantum theory with materials science and computational science, covering a range of fundamental problems and practical applications in physics, chemistry, and materials science. Materials modelling.that is, mathematical simulations of materials in order to describe their properties, spectra, reactions, and interactions.has become an increasingly viable and popular approach in contemporary research, covering a wide range of phenomena of technical as well as fundamental importance. Adhering to the general philosophy of such modelling, the ultimate goal of the present project is to model and understand nanomaterials from a rigorous quantum perspective, as indicated by the title of our proposal. This understanding is to be accomplished by transcending the traditional boundaries of rigorous electronic-structure simulations, from the scale where each atom makes a difference to the scale where the bulk properties can be derived. In doing so, materials fabricated at the nanoscale will be covered. Our ambition is to extend the applicability range of electronic-structure simulations.rigorously based on quantum theory, the most general and profound theory of microscopic nature available to us today.to cover chemical and physical phenomena and properties at the scale of nanoparticles and bulk material. We are here in particular concerned with quantum modelling of magnetic and electric properties, of the distribution of nuclei and the electron density, and of any type of force, reaction, or spectrum that can be associated with molecules and materials. We believe that the applicants behind this proposal are world experts in the area of electronic-structure theory, capable of achieving significant progress in pushing rigorous molecular-structure calculations towards large systems. The NANOQUANT project has both low-end and high-end objectives attached to it, pertaining, respectively, to basic science and to applications. At the low end, the objective is to develop a conceptually and mathematically consistent rigorous electronic-structure toolbox, applicable at the nanoscale and intended for accurate calculations (the prediction of properties), for understanding (the interpretation of properties), and for testing simpler models with wider ranges of applicability. At the high end, our goal is for the network to act as an active modelling unit, providing theoretical support to experimental activities such as synthesis, materials characterization, and the "design of devices". Quantum modelling can contribute at all stages of such projects: at their inception, to predict the sought-after property and to screen classes of compounds or structures for subsequent experimental study and synthesis; at their conclusion, to build models and to establish relationships between properties of interest and structure (geometric and electronic) or between properties and functions of compounds.

Theoretical Chemistry, NANOQUANT

webmaster-at-theochem+at+theochem.kth.se