Spin-orbit coupling, polarised light and real-time BSE in Lumen

lumen

A new version of the Lumen code is available online. It includes spin-orbit coupling, the possibility to use polarised light and the real-time Bethe-Salpeter equation (RT-BSE). Notice that the RT-BSE is limited to small systems or a small number of G-vectors in the screened-exchange due to its computational time. New tutorials on spin-orbit coupling and… Read More

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

SIMaP

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

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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

What is the nature of the C-C complex in silicon? Insights from electronic structure calculations

cc complex defect in silicon

In this work we studied the C-C defect complex in silicon. We used different approaches in such a way to identity the defect configuration responsible for the strong light emission in irradiated silicon. Our clues point towards a particular configuration, even if we suspect that in a damaged sample different type of complexes could be… Read More

Optical properties of extended systems within a current-current response formalism: tips and tricks

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In this work we compare the optical absorption of extended systems calculated starting from the density-density and current-current linear response formalisms within the equilibrium many-body perturbation theory(MBPT). We show how, using the latter, one can incur in errors due to quasiparticle lifetimes, electron-hole interaction or the presence of a Drude tail. These errors are found… Read More

RPA calculations with Yambo for large systems

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Performing RPA calculations with yambo in large systems can be a problem due to the memory requirement. In fact the code does not distribute the dielectric constant at the different frequencies among the processors. The solution is to run different calculations for each frequency of the dielectric constant and then joind the outputs. Here my… Read More