ULTRADEX

Ultrafast energy transfer and dissipation in electronically excited materials: calculations from first principles

Coordinatore	UNIVERSITY COLLEGE CORK, NATIONAL UNIVERSITY OF IRELAND, CORK    more  Organization address address: Western Road city: CORK postcode: - contact info Titolo: Mr. Nome: Conor Cognome: Delaney Email: send email Telefono: +353 21 4904263 Fax: +353 21 4904058
Nazionalità Coordinatore	Ireland [IE]
Totale costo	183˙504 €
EC contributo	183˙504 €
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-2012-IIF
Funding Scheme	MC-IIF
Anno di inizio	2013
Periodo (anno-mese-giorno)	2013-05-01   -   2015-04-30

 Partecipanti

#	participant	country	role	EC contrib. [€]
1	UNIVERSITY COLLEGE CORK, NATIONAL UNIVERSITY OF IRELAND, CORK  Organization address address: Western Road city: CORK postcode: - contact info Titolo: Mr. Nome: Conor Cognome: Delaney Email: send email Telefono: +353 21 4904263 Fax: +353 21 4904058	IE (CORK)	coordinator	183˙504.60

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 Obiettivo del progetto (Objective)

'The development of ultrafast experimental techniques with femtosecond time resolution is driving the need for deeper theoretical understanding of how intense optical excitation can alter the interatomic forces, drive atomic motion and effect structural changes in materials. The main objective of this project is to extend the scope of electronic structure computational methods, allowing us to quantitatively simulate (without phenomenological parameters) the coupled electronic and atomic dynamics in highly photoexcited materials on a picosecond and sub-picosecond timescale. We will use these new methods to calculate the transfer of energy from electronic states to the lattice vibrations in photoexcited GaAs and to follow the redistribution of vibrational energy through to its ultimate thermalisation in the lattice. We will compare our predictions of electronic distributions and vibrational motion with those measured by our collaborators, using time-resolved photoemission and x-ray diffraction, allowing us to benchmark the effectiveness of our theoretical approach. The understanding of energy relaxation and transfer following optical excitation underpins a variety of technologically important processes: e.g. the ultrafast response of optically active components in high-speed telecommunications and, in the field of renewable energy, the initial stages of photocatalysis or optical absorption in solar cells. To support advances in these areas, it is important to develop predictive methods for modelling the behaviour of optically excited materials at an atomic level on very short time scales. In delivering these predictive methods and by the virtue of the applicant's expertise in electronic structure theory and the emerging field of ultrafast electron and phonon dynamics, this project will enhance EU scientific excellence and competitiveness.'