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New Propagation Techniques for the simulation of dynamical processes in extended systems

Objective

A leading European scientific software company (SCM), a research group of a private university (JacobsUni) and an associated research group with long-term history in collaborating with the industry partner (VU Amsterdam), want to collaborate in the development of advanced methods for first principles atomistic computer simulations and their application on environmentally important topics of nanotechnology and biophysics. Three ESR will develop methods allowing efficient first-principles molecular dynamics studies of the ground state, of thermally excited as well as of photo-excited states, and extended simulations using hybrid methods combining quantum mechanics with classical mechanics. The methods will be used for two applications in the fields of nanotechnology and biophysics, namely to study the high-temperature formation, solubility of mixed metal oxide heteroparticles that are interesting materials for the photoelectrolytic water splitting, the dynamics of the photo-excited states in these systems, and to investigate the signal transduction in light-sensitive proteins. The fellows will be trained in technical, industry, academic and transferable skills, all of them necessary for this intersectoral and supra-disciplinary project. PROPAGATE will be supported by an ongoing MC-IAPP scheme between JacobsUni and SCM and by a starting MC-IRSES project coordinated by JacobsUni.

Call for proposal

FP7-PEOPLE-2012-ITN
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Coordinator

UNIVERSITAET LEIPZIG
Address
Ritterstrasse 26
04109 Leipzig
Germany

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Activity type
Higher or Secondary Education Establishments
Administrative Contact
Gerhard Fuchs (Mr.)
EU contribution
€ 87 986,14

Participants (2)

SOFTWARE FOR CHEMISTRY & MATERIALS BV
Netherlands
EU contribution
€ 452 771,55
Address
De Boelelaan 1083
1081 HV Amsterdam

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Activity type
Private for-profit entities (excluding Higher or Secondary Education Establishments)
Administrative Contact
Stan Van Gisbergen (Dr.)
JACOBS UNIVERSITY BREMEN GGMBH

Participation ended

Germany
EU contribution
€ 152 630,72
Address
Campus Ring 1
28725 Bremen
Activity type
Higher or Secondary Education Establishments
Administrative Contact
Ronald Kieschnick (Mr.)