Descripción del proyecto
Herramientas y formación innovadoras en espectroscopia computacional
En la actualidad, las herramientas computacionales no cumplen los requisitos de la espectroscopia computacional, que desempeña un papel fundamental en la comprensión de los procesos naturales fotoiniciados y los dispositivos ópticos orgánicos. Con esta idea en mente, el equipo del proyecto COSINE, financiado con fondos europeos, pretende diseñar herramientas teóricas y códigos computacionales innovadores basados en la Teoría de la Estructura Electrónica. Estas herramientas facilitarán los experimentos espectroscópicos y las simulaciones informáticas precisas. Además, en el proyecto se pretende proporcionar formación avanzada en técnicas de informática de alto rendimiento a la próxima generación de químicos computacionales para estos fines específicos. Teniendo en cuenta los efectos de los entornos externos, en COSINE se desarrollará un amplio conjunto de herramientas complementarias. Para garantizar el éxito del programa de formación propuesto, el equipo del proyecto aprovechará la experiencia colectiva de científicos e instituciones de diversos campos.
Objetivo
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.
Ámbito científico
- natural scienceschemical sciencesphysical chemistryphotochemistry
- natural scienceschemical sciencesphysical chemistryquantum chemistry
- engineering and technologyelectrical engineering, electronic engineering, information engineeringelectronic engineeringcomputer hardwaresupercomputers
- natural sciencesphysical sciencesopticsspectroscopy
Programa(s)
Régimen de financiación
MSCA-ITN-ETN - European Training NetworksCoordinador
69117 Heidelberg
Alemania