COSINE — Training network for COmputational Spectroscopy In Natural sciences and Engineering

Results in brief

Training network for COmputational Spectroscopy In Natural sciences and Engineering

The goal of COSINE is to devise novel theoretical and computational tools for the accurate simulation of spectroscopic experiments on the computer. To this end a complementary series of methods are to be developed, necessarily also accounting for the effects of external environments. The research 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. Oriented by this research, COSINE trains and educates the next generation of computational chemists in most modern state-of-the-art high performance computing techniques for these purposes. The complementary expertise of all participating scientists/institutions are exploited and assure the feasibility and success of the proposed training. All research projects conducted within COSINE are setup interdisciplinary and internationally. Each project is advised by two advisors, one main advisor at the node where the corresponding early stage researcher (ESR) is employed and a co-advisor from a different node with complementary expertise and if possible from another country. The ESRs will therefore spend some substantial time also at the node of the co-advisor strengthening collaboration within the network. In COSINE, we aim at bridging the gap between the demand for theoretical support and the missing computational technology by developing reliable and efficient tools for the simulation of advanced molecular spectroscopy and complex photochemistry. The educative objective of COSINE is to contribute with cutting-edge research on computational chemistry and spectroscopy to address some of the most pressing questions in this field by means of an ambitious interactive educational network providing its ESRs with the transferable skills necessary for thriving careers in this burgeoning area that underpins innovative technological development across a range of diverse disciplines. Two key educational aims of the program are thus to train the ESRs to perform research at the international top and to be prepared for highly successful careers either in academia or in industry. This will result in ESRs well prepared for the future demands on the European market.

Data: CORDIS, © European Union

Project 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.

Original text from CORDIS.

Participants

RUPRECHT-KARLS-UNIVERSITAET HEIDELBERG · HeidelbergCoordinatorGermany
BioTools, Inc. · JupiterUnited States
DANMARKS TEKNISKE UNIVERSITET · Kongens LyngbyDenmark
DELL S.P.A. · MilanItaly
Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste · TriesteItaly
ECOLE NATIONALE SUPERIEURE DE CHIMIE DE PARIS · ParisFrance
ELETTRA - SINCROTRONE TRIESTE SCPA · Basovizza TriesteItaly
EXACT LAB SRL · TRIESTEItaly
Electromagnetic Geoservices ASA · TrondheimNorway
KUNGLIGA TEKNISKA HOEGSKOLAN · StockholmSweden
LUDWIG-MAXIMILIANS-UNIVERSITAET MUENCHEN · PlaneggGermany
NORGES TEKNISK-NATURVITENSKAPELIGE UNIVERSITET NTNU · TrondheimNorway
NVIDIA GmbH · WuerselenGermany
PDC Center for High-Performance Computing , KTH · StockholmSweden
SCUOLA NORMALE SUPERIORE · PisaItaly
SYDDANSK UNIVERSITET · Odense MDenmark

COSINE · Training network for COmputational Spectroscopy In Natural sciences and Engineering

Results in brief

Training network for COmputational Spectroscopy In Natural sciences and Engineering

Project objective

Participants

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