Projet COSINE (Horizon 2020, appel à projets 2017)
Action : Doctoral Networks
Panel : Chemistry
Statut du projet : CLOSED

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.

Mots clés : quantum chemistry, electronic structure theory, high performance computing, electron, correlation, ab initio methods, density functional theory, response theory, time dependent, schr dinger equation

Participants :
- Consorzio per l'AREA di Ricerca Scientifica e Tecnologica di Trieste (Italie) — Partner, organization partner, Recherche, subvention : 0.0 €
- Exact lab srl (Italie) — Partner, organization partner, Organismes privés (hors enseignement), subvention : 0.0 €
- Norwegian University of Science and Technology (Norvège) — Partner, beneficiary, Enseignement supérieur ou secondaire, subvention : 572550.48 €
- Nvidia (United States) (Allemagne) — Partner, organization partner, Organismes privés (hors enseignement), subvention : 0.0 €
- Dell s.p.a. (Italie) — Partner, organization partner, Organismes privés (hors enseignement), subvention : 0.0 €
- KTH Royal Institute of Technology (Suède) — Partner, beneficiary, Enseignement supérieur ou secondaire, subvention : 527318.64 €
- Ludwig-Maximilians-Universität München (Allemagne) — Partner, beneficiary, Enseignement supérieur ou secondaire, subvention : 498432.96 €
- Electromagnetic geoservices asa (Norvège) — Partner, organization partner, Organismes privés (hors enseignement), subvention : 0.0 €
- Technical University of Denmark (Danemark) — Partner, beneficiary, Enseignement supérieur ou secondaire, subvention : 580163.76 €
- University of Trieste (Italie) — Partner, organization partner, Organismes privés (hors enseignement), subvention : 0.0 €
- École nationale supérieure de chimie de Paris (France) — Partner, beneficiary, Enseignement supérieur ou secondaire, subvention : 262875.6 €
- Biotools, inc. (Etats-Unis) — Partner, organization partner, Organismes privés (hors enseignement), subvention : 0.0 €
- University of Southern Denmark (Danemark) — Partner, beneficiary, Enseignement supérieur ou secondaire, subvention : 290081.88 €
- Heidelberg University (Allemagne) — Coordinator, beneficiary, Enseignement supérieur ou secondaire, subvention : 498432.96 €
- Scuola Normale Superiore (Italie) — Partner, beneficiary, Enseignement supérieur ou secondaire, subvention : 516122.64 €
- Pdc center for high-performance computing , kth (Suède) — Partner, organization partner, Organismes privés (hors enseignement), subvention : 0.0 €