Recent news

DFT and QuantumEspresso at CINaM


DFT and QuantumEspresso at CINaM

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At CINaM together with Andres Saul and Rajarshi¬†Sinha Roy we are organizing a series of lectures on DFT and the Quantum Espresso code. The course will cover standard DFT, functionals, psedo-potentials, surfaces, STM images, structure optimization,¬† etc.. Teaching material and lecture notes can be downloaded here: DFT and Quantum Espresso 1 DFT and Quantum Espresso… Read More

Phd Position at SIMaP


Phd Position at SIMaP

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Computational study of MOFs for an efficient carbon capture Applications are invited for a fully funded 3-years PhD position to work on the electronic structure modeling of porous coordination polymers starting on October 1st 2017 and funded by the ANR ComputationalCarbonCapture. We propose to design novel families of MOFs whose high affinity for CO2 can… Read More

Modeling excitons in bulk and single-layer hBN


Modeling excitons in bulk and single-layer hBN

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New paper on excitations in hexagonal Boron-Nitride. Core and low energy electronic excitations have been studied in hexagonal boron nitride by means of angular resolved electron energy loss spectroscopy and theoretical calculations. Paper: Angular resolved electron energy loss spectroscopy in hexagonal boron nitride Poster: Modeling excitons in bulk and single-layer hBN