Objectif This proposal aims to put me at the forefront of research in two related domains: quantum chemistry and atomic physics. These domains have the same origin in finding solutions to the Schrödinger equation. Although the methods in both domains stem from the same ab initio approach, they departed from their common ground and developed methods specific to their problems. A few decades ago a revolutionary method came to quantum chemistry: Density Functional Theory (DFT). In this theory the electronic density function replaces the traditional, more complicated wave function to describe the electronic structure of molecules. The implications for computational chemistry have been astounding. The successful development of density functionals to evaluate a system's energy, has made DFT a powerful tool, with applications from bio-chemistry to chemical reactivity. It has become the most popular quantum chemical tool. Today's calculations typically use the Kohn-Sham method which implies the introduction of orbitals, departing from the original spirit of the density-only theory. Motivated by their computational attractiveness (linear scaling, no orthonormalization,no Brillouin zone sampling) researchers have taken up the challenge to design orbital free functionals. This project aims towards the construction and evaluation of such orbital free functionals. Since DFT approaches, remarkably, never found their way to atomic physics, where their potential is evident and since ab initio methods from atomic physics still provide the highest quality density functions (corresponding to an eigenstate), the objectives in this project propose a synergy of concepts, methods and fundamental aspects in both fields. For the successful execution of this interdisciplinary proposal, milestones have been identified which, with the appropriate training, based on the experience and knowledge on functional development of Professor Tozer, is expected to lead to high quality publications. Champ scientifique natural sciencesbiological sciencesbiochemistrynatural sciencesphysical sciencesatomic physicsnatural scienceschemical sciencesphysical chemistryquantum chemistry Programme(s) FP7-PEOPLE - Specific programme "People" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013) Thème(s) FP7-PEOPLE-2009-IEF - Marie Curie Action: "Intra-European Fellowships for Career Development" Appel à propositions FP7-PEOPLE-2009-IEF Voir d’autres projets de cet appel Régime de financement MC-IEF - Intra-European Fellowships (IEF) Coordinateur UNIVERSITY OF DURHAM Contribution de l’UE € 172 903,20 Adresse STOCKTON ROAD THE PALATINE CENTRE DH1 3LE Durham Royaume-Uni Voir sur la carte Région North East (England) Tees Valley and Durham Durham CC Type d’activité Higher or Secondary Education Establishments Contact administratif Wendy Harle (Ms.) Liens Contacter l’organisation Opens in new window Site web Opens in new window Coût total Aucune donnée
