Description du projet
Outils et formations innovants pour la spectroscopie computationnelle
Les outils informatiques ne répondent actuellement pas aux exigences de la spectroscopie informatique, qui joue un rôle crucial dans la compréhension des processus photo-initiés naturels et des dispositifs optiques organiques. Dans ce contexte, le projet COSINE, financé par l’UE, vise à concevoir des outils théoriques et des codes de calcul innovants reposant sur la théorie de la structure électronique. Ces outils faciliteront la réalisation d’expériences spectroscopiques et de simulations informatiques précises. Dans ce même objectif, le projet entend également proposer une formation avancée aux techniques de calcul à haute performance à la prochaine génération de chimistes informaticiens. En tenant compte des effets des environnements externes, COSINE élaborera un ensemble complet d’outils complémentaires. Pour garantir le succès du programme de formation proposé, le projet s’appuiera sur l’expertise collective des scientifiques et des institutions dans différents domaines.
Objectif
During the last two decades, ab-initio Quantum Chemistry has become an important scientific pillar in chemical research. For electronic ground states, well established theoretical research tools exist, that can be applied by scientists in order to guide experimental interpretation and synthesis design. For optical properties and excited electronic states, dominated by electron correlation, computational tools are lagging behind and are currently missing the accuracy needed in order to have predictive power. However, such tools are urgently required for the fundamental understanding of natural photo-initiated processes as well as organic optical devices.
The COSINE ETN will, on one hand, devise novel theoretical tools and computational codes rooted in Electronic Structure Theory for the investigation of organic photochemistry with the aim of enabling accurate simulation of spectroscopic experiments on the computer. To this end a complementary series of tools, rooted in Coupled Cluster, Algebraic Diagrammatic Construction, Density Functional Theory, as well as selected multi-reference methods,
will be developed, also accounting for the effects of external environments.
On the other hand, COSINE will train the next generation of computational chemists in the most modern state-of-the-art high performance computing techniques for these purposes. The complementary expertise of all participating scientists/institutions, covering all fields required, from Molecular Mechanics to Response Theory, single- and multi-reference methods as well as time-dependent Schrödinger equation, will be exploited and will assure the feasibility and the success of the proposed training. The research which is proposed within COSINE is a quintessential prerequisite for genuine progress in the field of computational spectroscopy on molecules relevant in nature and/or engineering, and in particular for rationally designing new photo-active materials.
Champ scientifique
- natural scienceschemical sciencesphysical chemistryphotochemistry
- natural scienceschemical sciencesphysical chemistryquantum chemistry
- engineering and technologyelectrical engineering, electronic engineering, information engineeringelectronic engineeringcomputer hardwaresupercomputers
- natural sciencesphysical sciencesopticsspectroscopy
Programme(s)
Régime de financement
MSCA-ITN-ETN - European Training NetworksCoordinateur
69117 Heidelberg
Allemagne