When you work with experimentalists, often you have to deal with atomic structures reconstructed from x-ray scattering in the format of CIF files. Here I briefly explain how to transform these files in a QuantumEspresso input using Mercury code. Open the CIF file with Mercury then follow the points below: 1) remove the duplicated atoms, … Read More
My new tutorial on “Developing Yambo” is available online. This was possible thanks to the work of Myrta Gruning and Davide Sangalli that updated the tutorial to the last version of the code and completed some unfinished parts. In this tutorial we explain how to introduce new functionalities in the Yambo code. As example, inspired… Read More
Not working anymore in Yambo 4.5 but works in Yambo 5.x For molecules and also for molecular solids, the G0W0 approach often gives poor results. The main reason of this failure is the DFT starting point. In fact local or semi-local exchange correlation functionals give a too small gap compared with the experimental one, and… Read More
The program of the GBB60 (Computer simulations for condensed phase systems) conference is available here. We will have 23 talks and two poster sessions with 31 poster in total. The conference will be held at the CNR in piazza Aldo Moro, Rome.
My new poster for the GBB60 conference is online, FIESTA: French Initiative for Electronic Simulations with Thousands of Atoms. The poster is about a GW and Bethe-Salpeter code developed in Grenoble that uses Gaussian bases and resolution-of-the-identity techniques. For more info in the code see the Fiesta web page: http://perso.neel.cnrs.fr/xavier.blase/fiesta/ See you in Rome.
I participate to the research group GDR REST (REncontres de Spectroscopie Theorique). Our project aims to bring together different communities of theoretical spectroscopy in order to establish the state-of-the-art approaches on the market, share knowledge, identify important issues and unresolved problems, and indicate future directions.There are several approaches to the study of elementary excitations, the… Read More
This year I organize the “NonLinear Optics of Materials and Nanoplasmonics Symposia” at the PSI-K conference in San Sebastian, together with Myrta Grüning and Valerie Veniard. We selected the following people as invited speakers: Stefano Corni, FJ Vidal and Pablo García, Alberto Castro, Stefano Ossicini and Kazuhiro Yabana. I invite all people interested in non-linear optics… Read More
I have to make a simple calculation with NWChem, so I downloaded it and tried to install on my notebook, here my impressions. The first impression of NWChen is not so good, they use their own installation precedure, that often fails, I really do not understand why they don’t use the standard Autoconf . At… Read More
In 2009 I passed the CNRS competition for a research position in section 3, condensed matter theory. Since that year many friends of mine asked me a copy of my scientific research project and the slides of the presentation. Now I decided to make them available online, in such a way to help people that… Read More
Since I’m in France, I submitted different projects to the ANR and other funding agencies, and I must say, with little success. In this post I decided to publish and share some of these projects that have not been accepted. I hope they could serve as a model to other researchers, or perhaps as an… Read More