Advanced methods and software

A. Ferretti, D. Varsano, P. D’Amico, N. Spallanzani.

Cnr Nano is coordinator of the MaX centre of excellence (materials design at the exascale), which supports the development of six large-scale open-source community codes for electronic structure simulations towards exascale.

This is done both in terms of software engineering (including performance, portability, exploitation of HPC machines, long term maintainability, and in turn availability to the community), algorithm and methodological development, as well as via codesign activities.

Among these codes, Nano contributes to Yambo and Quantum ESPRESSO.
Within the Yambo code, Nano develops and supports a wide range of methodologies for computational spectroscopy (ARPES, uv / vis, EELS, non-linear and time-resolved optics), using many-body perturbation theory and Green’s function methods in general. As regards the Quantum ESPRESSO code, Cnr Nano contributes to some core parts of the code and its maintenance (eg the creation of the libraries for the management of the data structure produced by the code, the modularization of the management of the pseudopotentials, the GPU porting).

Another line of research is focused on the development of real-time methodologies in the field of TDDFT and quantum-chemistry for the study of the dynamics of excitations in molecular systems in contact with nano particles, or, in general, systems of interest for nano-plasmonics.

Selected Publications

Electronic-structure methods for materials’ design,
N. Marzari, A. Ferretti, and C. Wolverton,
Nature Materials 20, 736–749 (2021); doi: 10.1038/s41563-021-01013-3

Many-body perturbation theory calculations using the yambo code,
D. Sangalli, A. Ferretti, H. Miranda, C. Attaccalite, I. Marri, E. Cannuccia, P. Melo, M. Marsili, F. Paleari, A. Marrazzo, G. Prandini, P. Bonf`a, M.O. Atambo,, F. Affinito, M. Palummo, A. Molina-Sànchez, C. Hogan, et al.,
J Phys Condens Matter 31, 325902 (2019); doi: 10.1088/1361-648X/ab15d0

Quantum ESPRESSO toward the exascale,
P. Giannozzi, O. Baseggio, P. Bonfà, D. Brunato, R. Car, I. Carnimeo, C. Cavazzoni, S. de Gironcoli, P. Delugas, F. Ferrari Ruffino, A. Ferretti, N. Marzari, I. Timrov, A. Urru, and S. Baroni,
J Chem Phys 152, 154105 (2020); doi: 10.1063/5.0005082

Reproducibility in G0W0 calculations for solids,
T. Rangel, M. Del Ben, D. Varsano, G. Antonius, F. Bruneval, F.H. da Jornada, M.J. van Setten, O.K. Orhan, D.D. O’Regan, A. Canning, A. Ferretti, A. Marini, G.-M. Rignanese, J. Deslippe, S.G. Louie, and J.B. Neaton,
Comput Phys Commun 255, 107242 (2020): doi: 10.1016/j.cpc.2020.107242