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 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
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 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