Overview

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.

Register here (deadline February 20)

THE EVENT IS AIMED AT THOSE WHO ARE ALREADY FAMILIAR WITH RUNNING SIMULATIONS USING QUANTUM ESPRESSO AND YAMBO.

GOOD KNOWLEDGE AND EXPERIENCE WITH PYTHON ARE REQUIRED TO FOLLOW THE TUTORIALS.

SUGGESTED READINGS

[1] Bonacci, M., Qiao, J., Spallanzani, N. et al. Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows. npj Comput Mater 9, 74 (2023)

[2] Huber, S.P., Zoupanos, S., Uhrin, M. et al. AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance. Sci Data 7, 300 (2020)

[3] Uhrin, M., Huber, S. P., Yu, J., Marzari, N., & Pizzi, G. Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows. Computational Materials Science, 187, 110086 (2021)

[4] Sangalli, D., Ferretti, A., Miranda, H. et al. Many-body perturbation theory calculations using the yambo code. J. Phys.: Condens. Matter 31 325902 (2019)

[5] Marini, A., Hogan, C., Grüning, M., & Varsano, D. Yambo: an ab initio tool for excited state calculations. Computer Physics Communications, 180(8), 1392-1403 (2009)

Scientific committee: Miki Bonacci (PSI Switzerland), Deborah Prezzi (CNR-NANO Modena), Daniele Varsano (CNR-NANO Modena)

Organizing committee: Matteo D’Alessio (University of Modena and Reggio Emilia), Nicola Spallanzani (CNR-NANO Modena), Daniele Varsano (CNR-NANO Modena)

Sponsor: MaX Centre of Excellence