Author Archives: attacc

GW correction on an arbitrary point of the Brillouin zone with Yambo

Here I show how to calculate GW correction for a generic k-point not included in the original grid used to perform a GW calculations using Yambo 4.2. This method allows to obtain the GW correction without the need of recalculate the full dielectric constant used in the initial calculation. As example I will take 2-dimensional… Read More

Speed up dielectric constant calculations using the double-grid method with Yambo

Convergence of dielectric constant with respect the number of k-points can be very slow in many systems. For this reason in Yambo it is implemented a double-grid technique that speeds up convergence versus k-points with a computational cost comparable to the standard calculations. The method is described in the paper: Speeding up the solution of… Read More

Exciton interference in hexagonal boron nitride

Our new paper on exciton interference in hexagonal boron nitride is online. In this paper we show  that the excitonic peak  at finite momentum is formed by the superposition of two groups of transitions that we call KM and MK′ from the k-points involved in the transitions. These two groups contribute to the peak intensity… Read More

New talks at the 2017 ETSF conference in Frascati

Here my new two talks at the 2017 ETSF conference in Franscati. The first on Scientific Publishing and the SciPost journal where I will discuss the actual situation of the scientific publishing system and how new green open access journal, like SciPost, could change it. The second talk on the Lumen code, an ab-initio code… Read More

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

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

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

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

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