Descrizione del progetto
Strumenti innovativi e formazione per la spettroscopia computazionale
Gli strumenti di calcolo attualmente a disposizione non soddisfano i requisiti della spettroscopia computazionale, che svolge un ruolo cruciale nella comprensione dei processi naturali fotoindotti e dei dispositivi ottici organici. Alla luce di tale premessa, il progetto COSINE, finanziato dall’UE, mira a progettare strumenti teorici innovativi e codici computazionali basati sulla teoria della struttura elettronica, soluzioni che faciliteranno lo svolgimento di esperimenti spettroscopici e consentiranno di incrementare la precisione delle simulazioni al computer. Inoltre, il progetto intende fornire alla prossima generazione di chimici computazionali una formazione avanzata sulle tecniche di calcolo ad alte prestazioni, in modo da agevolare il raggiungimento di questi scopi specifici. Prendendo in considerazione gli effetti degli ambienti esterni, COSINE svilupperà una serie completa di strumenti complementari. Per garantire il successo del programma di formazione proposto, il progetto si avvarrà dell’esperienza collettiva di scienziati e istituzioni nell’ambito di vari campi differenti.
Obiettivo
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.
Campo scientifico
- natural scienceschemical sciencesphysical chemistryphotochemistry
- natural scienceschemical sciencesphysical chemistryquantum chemistry
- engineering and technologyelectrical engineering, electronic engineering, information engineeringelectronic engineeringcomputer hardwaresupercomputers
- natural sciencesphysical sciencesopticsspectroscopy
Programma(i)
Argomento(i)
Meccanismo di finanziamento
MSCA-ITN-ETN - European Training NetworksCoordinatore
69117 Heidelberg
Germania