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AiiDA-Yambo Tutorial: Automating Green’s Function Methods (Online, Feb 27-29, 2024)

Posted: Wed Jan 17, 2024 4:22 pm
by Daniele Varsano
We're excited to announce the AiiDA-Yambo tutorial: Automating Green’s Function Methods, taking place online from February 27 to 29, 2024.

We would greatly appreciate it if you could help share this announcement within your group or any other groups you think might be interested in this event.


The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired physical properties. In this school, participants will acquire a deep understanding of algorithms and implementations essential for extending automation beyond density functional theory (DFT) to encompass many-body perturbation theory (MBPT) calculations. Notably, an algorithm pursuing the goal of an efficient and robust convergence procedure for GW and BSE simulations is provided, together with its implementation in a fully automated framework. Moreover, participants will gain insights into an innovative automatic GW band interpolation scheme, leveraging maximally localized Wannier functions. This strategic approach not only aims to significantly reduce the computational burden associated with quasiparticle band structures but also ensures the preservation of high accuracy. The school places a strong emphasis on practical skills by introducing the AiiDA platform, providing participants with invaluable tools to automate convergences in typical GW calculations and interpolation processes based on Wannier functions. By the end of the program, attendees will possess the knowledge and proficiency needed to navigate the forefront of materials discovery through advanced computational techniques.

To ensure an interactive learning experience, participation is limited to 30 attendees. An intermediate level of knowledge in Python and Yambo code usage is required.

Application deadline: 20/02/2024

There is no registration fee, and we encourage applications from female scientists.

Visit the webpage for the application form, program details, and additional information.