QuantumChemPhys
Theoretical Chemistry and Physics at the Quantum Scale
http://www.quantumchemphys.org
Description
Theoretical Chemistry and Physics at the Quantum Scale (QuantumChemPhys) is a Transborder Joint Laboratory (LTC - Laboratoire Transfrontalier Conjoint) created by
- Université de Bordeaux (UBx)
- Universidad del País Vasco / Euskal Herriko Unibertsitatea (UPV/EHU)
- Donostia International Physics Center (DIPC)
The purpose of the QuantumChemPhys lab is to strengthen the scientific collaboration among researchers from Euskadi and Nouvelle-Aquitaine through the transnational institution focusing on the theoretical aspects of chemistry and physics at the quantum scale, i.e. the quantitative description of the motion of electrons and nuclei (and their coupling) in solids, at gas-solid interfaces, as well as in the interaction with light. Such a challenge requires the developments of theoretical methods and numerical simulations within the framework of quantum/classical/semiclassical mechanics.
The QuantumChemPhys lab also serves as an efficient tool to further structure such area of research within the context of the Aquitaine-Euskadi EuroRegion. In particular and more specifically, QuantumChemPhys fortifies the strategic alliance between the Basque Country Campus of Excellence program Euskampus and the Bordeaux Initiative of Excellence program IdEx Bordeaux.
Coordinators
Ricardo Díez Muiño
- Director of Donostia International Physics Center DIPC.
- Research Scientist at Centro de Física de Materiales CFM, Centro Mixto CSIC-UPV/EHU.
Pascal Larregaray
- CNRS senior scientist (Dir. Rech., HdR).
- Theoretical Chemistry group leader.
- Coordinator of the QuantumChemPhys Transborder Joint Lab.
Research lines
Molecular Dynamics and Elementary Reactivity.
- Gas / surface interactions.
- Gas selectivity within geo-inspired clathrate hydrates.
- Reactivity of molecular overlayers against adsorption.
Electronic Structure and Quantum Transport.
- Algorithms of reduced complexity applied to organic semi-conductors.
- Linear-scaling DFT for mesoscale electronic structure and spectroscopy calculations.
- Simulation of non-linear optical switches: beyond the single molecule.
- Understanding inelastic effects on transport properties of molecular junctions.
Participating centers
People
DONOSTIA INTERNATIONAL PHYSICS CENTER (DIPC)
UNIVERSITY OF THE BASQUE COUNTRY (UPV/EHU) - CENTRO DE FISICA DE MATERIALES (CSIC-UPV/EHU)
CNRS/ UNIVERSITE BORDEAUX (Institut des Sciences Moléculaires, ISM-UMR 5255)
CNRS/ UNIVERSITE BORDEAUX Laboratoire Onde Matiere d'Aquitaine (LOMA-UMR5798)
Equipment
A large part of the research activity developed within the QuantumChemPhys Transborder Laboratory relies on massive numerical simulations and thus require access to High Performance Computing (HPC) centers. The members of the QuantumChemPhys Laboratory make use of computing resources available at DIPC Computer Center and at the Mesocentre de Calcul Intensif Aquitain (MCIA), as well as at ISM (Pole Modelisation), LOMA and CFM.HPC is one of the cornerstones of the research activity at the Transborder Laboratory. For this reason, collaborative work in HPC is also previewed from two different perspectives:Collaboration in the development of numerical tools, algorithms and software. Sharing of best practices and infrastructure, as well as joint initiatives to increase the available resources.
Contact
LTC coordinators
Ricardo Diez
email: rdm@ehu.eus
Pascal Larregaray
email: pascal.larregaray@u-bordeaux.fr
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