Here my new poster that I will present to the PSI-K conference on the GW renormalization of the electron-phonon interaction. In this poster I summarize results from different group that used GW approximation to correct the electron-phonon coupling obtained from the Kohn-Sham Hamiltonian. Thanks to these corrections it was possible to reproduce and predict different… Read More
My new talk for the GDR-Corr is available online. In this talk I will present our new (probably not so new now) approach to calculate non-linear response in extended systems within the GW plus Bethe-Salpeter equation. I put different references in the presentation that can be interesting for the reader.
I just attended a seminar on network theory. The speaker[1] presented some interesting results on the reconstruction of communities in static or temporal networks. The talk was clear and the results well presented, but the thing that impressed me more were the references. The results, he had shown, were produced from 2012 to 2015 and… Read More
Dipole moment of molecules is an interesting physical quantity that can be directly measured in experiments and easily calculated by means of Density Functional Theory. Moreover the size of dipole moment is related to many other properties as for instance light emission in polar liquid, packing of molecules in solid phase. With NWChem it can… Read More
When my friend Lorenzo suggested me this book I was a bit sceptic. I thought that a book on material science could be boring. It is not astrophysics, there are not black holes, stars or galaxies. But Mark Miodownik is able to make material science interesting and absorbing. The book starts with a picture of… Read More
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.