[ONLINE] Computational Spectroscopy: Hands-on Many-Body Calculations with the Yambo Code
ONLINE
This course is organized in collaboration with MaX CoE and NCC Czechia.
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Annotation
This school provides a path from many-body theory to advanced computational practice, focusing on the approximation for quasiparticle band structures and the Bethe–Salpeter Equation (BSE) for optical properties. Attendees will master the full Yambo workflow, from ground-state processing to converged excited-state calculations and detailed exciton analysis. Practical sessions will emphasize HPC aspects, teaching participants to leverage MPI/OpenMP parallelization and GPU-acceleration to handle large-scale, realistic materials on modern supercomputing platforms.
Level
Beginner, intermediate
Language
English
Prerequisites
Participants should have a background in Quantum Mechanics and Solid State Physics, along with a functional understanding of Density Functional Theory (DFT). Basic proficiency with the Linux command line is required for navigating the HPC environment, and familiarity with a DFT code (such as Quantum ESPRESSO) is highly recommended.
Technical requirements
Participants must have a terminal emulator (e.g., Terminal on macOS/Linux or PowerShell/CMD on Windows) and an SSH client to access the remote HPC machine (Karolina). Yambo will be preinstalled together with the needed material to follow the tutorial. Plotting tool such as Gnuplot or Python with Matplotlib is required.
Tutors
Dr. Daniele Varsano is a Senior Researcher at the CNR-NANO Institute of Nanoscience in Modena, Italy. Dr. Varsano’s current research centers on the atomistic modeling of nanostructured materials for applications in photovoltaics, photocatalysis, and optoelectronics, with a particular interest in excited-state phenomena and excitonic effects in low-dimensional systems. He is a senior developer of the Yambo code for first-principles excited-state calculations and has co-organized numerous international schools and workshops. He serves on the Steering Committee of the European Theoretical Spectroscopy Facility, leads Training Activities in the EU Centre of Excellence MaX (Materials at the Exascale), represents CNR in the EuroHPC project HANAMI as Principal Investigator, and chairs the Psi-k Working Group on Training and Education.
Dr. Giacomo Sesti is a Post-Doc at CNR-NANO. His research interests are screening properties of materials and electronic instabilities. He has published works on model studies and first-principle calculations. He is a developer of the Yambo code, in particular he has contributed to the development of the W-av method for metals. He served as a tutor at two Yambo schools where CINECA high-performance computers were in use. He has been PI of one ISCRA-B project.
Dr. Andrea Ferretti works in the field of condensed-matter and solid-state physics, performing ab initio simulations at the level of DFT and Green’s function methods. Current research interests the development of advanced methodologies for the electronic structure problem, including spectral functionals and Green's function methods, with interests in the electronic and optical properties of low-dimensional systems (including 2D materials). Andrea Ferretti is senior developer of the open source project Yambo and contributor to other scientific software, including Quantum ESPRESSO. Currently he is Chair of the MaX executive committee (www.max-centre.eu) and co-Leader of the Codes WP of the National PNRR centre ICSC (www.supercomputing-icsc.it). He is author of about 80 scientific publications in international and peer-reviewed scientific journals (with more than 17500 citations, h-index=37, GScho, January 2026).
Matteo D’Alessio is a PhD student enrolled in the School of Physics and Nanosciences at the University of Modena and Reggio Emilia. His research activity concentrates on the study of electronic structure properties with hybrid methodologies relying both on ab initio calculations and model approaches.
Dr. Claudia Cardoso is a permanent researcher at CNR-NANO.Her current research interests are related to theoretical and computational condensed matter physics, focused on the ab initio (both DFT and many body perturbation methods) study of the electronic properties of 2D ferromagnetic insulators, organic semiconductors and hybrid (organic-inorganic) interfaces. She has participated in several research projects financed by the Portuguese FCT and the Italian CNR and was PI of a project financed by the Portuguese FCT. She was PI of several High Performance Computer grants, including Extreme Scale from EuroHPC-JU, Prace and ISCRA projects at Cineca, Italy and RES, Spain and a member of the European Centre of Excellence MaX, Materials design at the eXascale.
Dr. Nicola Spallanzani is a research technologist at the CNR Institute of Nanoscience (CNR-NANO), working in high-performance computing (HPC) with a focus on parallel programming and GPU acceleration of scientific software. He previously worked at CINECA, where he developed expertise in HPC systems and scientific computing environments. He specializes in hybrid parallel programming (MPI + OpenMP) and heterogeneous architectures using CUDA Fortran, OpenACC, and OpenMP offloading. He contributes to the development of the scientific codes Quantum ESPRESSO, Yambo and of the DeviceXlib library for memory offloading. He is also involved in the European Centre of Excellence MaX (Materials design at the Exascale), where he serves as a Yambo developer and Technical Project Manager.
Dr. Fulvio Paleari is a Researcher at the Institute of Nanoscience (CNR-Nano) in Modena, Italy. He works on both theoretical and computational methods for the study of the microscopic properties of materials, using quantum many-body perturbation theory and first-principles atomistic simulations. In particular, he is interested in the excited-state physics of low-dimensional materials, investigating the spectroscopy and dynamics of electronic excitations (excitons) and lattice vibrations (phonons), with particular focus on their coupling. The modelling of the properties of realistic materials is done first via code development and then by running large-scale simulations on high-performance computing (HPC) systems. Dr. Paleari is a developer of the “Yambo” many-body code and the main developer of “Yambopy”, its python-based interface. He is an active member of the European Theoretical Spectroscopy Facility (ETSF), the Psi-k electronic structure community, and the EU Center of Excellence MaX (Materials at the Exascale) and the EuroHPC Hanami project.
Lubomír Říha, Ph.D., is the Head of the Infrastructure Research Lab at IT4Innovations National Supercomputing Center. Previously, he was a senior researcher in the Parallel Algorithms Research Lab at IT4Innovations and a research scientist in the High-Performance Computing Lab at George Washington University, ECE Department. He received his Ph.D. and M.Sc. degrees in Electrical Engineering from the Czech Technical University in Prague, the Czech Republic, in 2011, and his Ph.D. degree in Computer Science from Bowie State University, USA. Currently, he is a local principal investigator of two EuroHPC projects: SCALABLE and EUPEX (designs a prototype of the European Exascale machine). Previously, he was a local principal investigator of the H2020 Center of Excellence POP2 and H2020-FET HPC READEX projects and investigator of the FP7 EXA2CT project and the Intel Parallel Computing Center. He is also a co-founding developer of the ESPRESO finite element library, which includes a parallel sparse solver designed for supercomputers with tens or hundreds of thousands of cores, with support for GPU, Intel Xeon Phi, and other modern accelerators. His research interests are optimising HPC applications, energy-efficient computing, accelerating scientific and engineering applications using GPU and many-core accelerators, developing scalable linear solvers, parallel and distributed rendering on new HPC architectures, and signal and image processing.
Filip Vaverka holds a PhD degree in Computer Science from Brno University of Technology, Czech Republic. He is currently a member of the Infrastructure Research Lab at IT4Innovations National Supercomputing Center. His research focuses on highly scalable pseudo-spectral methods, accelerated and heterogeneous parallel computing.
Acknowledgements
MaX - Materials design at the Exascale has received funding from the European High Performance Computing Joint Undertaking and Participating Countries in Project (Czechia, France, Germany, Italy, Slovenia and Spain) under grant agreement no. 101093374.
This work was supported by the EUROCC3 project under grant agreement No 101306701. The project is supported by the European High-Performance Computing Joint Undertaking and its members (including top-up funding by the Ministry of Education, Youth and Sports of the Czech Republic)
This course was supported by the Ministry of Education, Youth and Sports of the Czech Republic through the e-INFRA CZ (ID:90254).
All presentations and educational materials of this course are provided under the Creative Commons Attribution-ShareAlike 4.0 International (CC BY-SA 4.0) license.