Project description
Innovative tools and training for computational spectroscopy
Computational tools currently fail to meet the requirements of computational spectroscopy, which plays a crucial role in comprehending natural photo-initiated processes and organic optical devices. With this in mind, the EU-funded COSINE project aims to design innovative theoretical tools and computational codes based on Electronic Structure Theory. These tools will facilitate spectroscopic experiments and accurate computer simulations. Moreover, the project intends to provide advanced training in high-performance computing techniques to the next generation of computational chemists for these specific purposes. By considering the effects of external environments, COSINE will develop a comprehensive set of complementary tools. To ensure the success of the proposed training programme, the project will leverage the collective expertise of scientists and institutions across various fields.
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