Objective
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.
Fields of science
- natural scienceschemical sciencesphysical chemistryphotochemistry
- natural scienceschemical sciencesphysical chemistryquantum chemistry
- engineering and technologyelectrical engineering, electronic engineering, information engineeringelectronic engineeringcomputer hardwaresupercomputers
- natural sciencesphysical sciencesopticsspectroscopy
Programme(s)
Funding Scheme
MSCA-ITN-ETN - European Training NetworksCoordinator
69117 Heidelberg
Germany
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Participants (7)
100 44 Stockholm
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80539 Muenchen
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56126 Pisa
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5230 Odense M
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75231 Paris Cedex 05
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7491 Trondheim
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2800 Kongens Lyngby
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Partners (8)
Partner organisations contribute to the implementation of the action, but do not sign the Grant Agreement.
34149 Basovizza Trieste
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Partner organisations contribute to the implementation of the action, but do not sign the Grant Agreement.
7440 Trondheim
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Partner organisations contribute to the implementation of the action, but do not sign the Grant Agreement.
34151 Trieste
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The organization defined itself as SME (small and medium-sized enterprise) at the time the Grant Agreement was signed.
Partner organisations contribute to the implementation of the action, but do not sign the Grant Agreement.
52146 Wuerselen
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Partner organisations contribute to the implementation of the action, but do not sign the Grant Agreement.
Milan
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Partner organisations contribute to the implementation of the action, but do not sign the Grant Agreement.
33458 Jupiter
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Partner organisations contribute to the implementation of the action, but do not sign the Grant Agreement.
Stockholm
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Partner organisations contribute to the implementation of the action, but do not sign the Grant Agreement.
Trieste
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