Advanced computing of excited state properties in solids and nanostructures with Yambo
- Myrta Gruning (Queen's University Belfast, United Kingdom)
- Conor Hogan (CNR-ISM, Rome and University of Rome Tor Vergata, Italy)
- Andrea Marini (National Research Council, Italy)
- Alejandro Molina-Sánchez (University of Valencia, Spain)
- Daniele Varsano (S3, CNR Istituto di Nanoscienze, Italy)
Characterization and engineering of advanced materials and nanostructures often require an accurate description of their excited state properties. This school provides a balanced training both in the fundamental theory of electronic and optical excitations as well as practical strategies for computation of such challenging systems within a massively parallel environment. The school combines invited keynote talks, lectures and hands-on sessions.
During the morning sessions, you will follow theoretical lessons on many-body perturbation theory. You will learn on one-particle excitations, the application of the GW approach and its implementation in Yambo. You will also learn on the two-particle excitations in molecules and extended systems, the Bethe-Salpeter equation and its application to obtain the optical spectra with excitonic effects. The lectures will be complemented by three invited talks dealing with realistic simulation of complex materials, trends in parallel computing and the Bethe-Salpeter approach using a localized basis approach.
During the afternoons you will work at practical tutorials on the Yambo code. These tutorials should provide you with the technical skills and computational tools needed to tackle today’s challenging problems in materials science. During these “hands-on” sessions you will apply the GW approach to obtain the quasi-particle energies and the performance of robust convergence tests, among other advanced topics. During the Bethe-Salpeter tutorials, you will see how to use Yambo to calculate optical spectra, the post-processing tools and the exciton analysis. We have also included two practical sessions on the use of the parallelism in Yambo and its efficient use in High-Performance Computing centers. A further practical session will be dedicated to yambopy, a python interface that will allow you to automate calculations (such as convergence tests) with Yambo.