OPTCHATRA

Optical charge transfer processes in early stages of photosynthesis from first-principle computational techniques

Coordinatore	UNIVERSIDAD DEL PAIS VASCO/ EUSKAL HERRIKO UNIBERTSITATEA    more  Organization address address: BARRIO SARRIENA S N city: LEIOA postcode: 48940 contact info Titolo: Mrs. Nome: Charo Cognome: Sánchez Email: send email Telefono: 34946012142 Fax: 34946013550
Nazionalità Coordinatore	Spain [ES]
Totale costo	166˙336 €
EC contributo	166˙336 €
Programma	FP7-PEOPLE Specific programme "People" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013)
Code Call	FP7-PEOPLE-2013-IEF
Funding Scheme	MC-IEF
Anno di inizio	2014
Periodo (anno-mese-giorno)	2014-10-01   -   2016-09-30

 Partecipanti

#	participant	country	role	EC contrib. [€]
1	UNIVERSIDAD DEL PAIS VASCO/ EUSKAL HERRIKO UNIBERTSITATEA  Organization address address: BARRIO SARRIENA S N city: LEIOA postcode: 48940 contact info Titolo: Mrs. Nome: Charo Cognome: Sánchez Email: send email Telefono: 34946012142 Fax: 34946013550	ES (LEIOA)	coordinator	166˙336.20

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 Obiettivo del progetto (Objective)

'Optically exited charge-transfer states play a crucial role in the early stages of photosynthesis but are notoriously difficult to describe efficiently with first-principles computational techniques. This difficulty not only limits the current understanding of the detailed atomistic processes in photosynthesis but is also an obstacle in simulating novel designs of photovoltaic materials that are based on organic absorbers. Current first-principles techniques for electronic excitations suffer either from failure to describe charge-transfer excitations or from poor scalability. This project aims to overcome the limitation in describing such optical excitations by implementing an efficient scheme to solve the Bethe-Salpeter equation, which is the state-of-art method for optical properties of solids and has been shown to correctly describe charge-transfer also in molecules. This method is based on a local-orbital basis for the electronic structure and uses a self-consistent Sternheimer equation to obtain the electronic response aiming to solve the Bethe-Salpeter equation for systems containing several hundreds of atoms and thus considerably broadens the range of what can currently be done with available software. It will be used to study the components of natural light-harvesting complexes that participate in the absorption and charge separation process. The application of this computational method is, however, not limited to these systems. On the contrary, this method, being a first-principles approach, has a wide range of applicability, including technological developments such as the design of photovoltaic devices. The implementation developed in this project will therefore be made available to several widely used electronic structure simulation packages through an interface, so that a wide community of users can profit from this development.'