Efficient full frequency GW for metals using a multipole approach for the dielectric screening
Efficient full frequency GW for metals using a multipole approach for the dielectric screening
Dario A. Leon, Andrea Ferretti, Daniele Varsano, Elisa Molinari, and Claudia Cardoso
Phys. Rev. B 107, 155130 (2023) 10.1103/PhysRevB.107.155130
Quenching of low-energy optical absorption in bilayer C3 N polytypes
Quenching of low-energy optical absorption in bilayer C3 N polytypes
M. Zanfrognini, M. Bonacci, F. Paleari, E. Molinari, A. Ruini, A. Ferretti, M. J. Caldas, and D. Varsano
Phys. Rev. Materials 7, 064006 10.1103/PhysRevMaterials.7.064006
Dielectric response and excitations of hydrogenated free-standing graphene
Dielectric response and excitations of hydrogenated free-standing graphene
M. G. Betti a, D. Marchiani, A. Tonelli, M. Sbroscia, E. Blundo, M. De Luca, A. Polimeni, R. Frisenda, C. Mariani, S. Jeong, Y. Ito, N. Cavani, R. Biagi, P. N.O. Gillespie, M. A. Hernandez Bertran, M. Bonacci, E. Molinari, V. De Renzi, and D. Prezzi
Carbon Trends, 12, 100274 (2023) 10.1016/j.cartre.2023.100274
Self-interaction and transport of solvated electrons in molten salts
Self-interaction and transport of solvated electrons in molten salts
P. Pegolo, S. Baroni, and F. Grasselli
J. Chem. Phys. 159, 094116 (2023) 10.1063/5.0169474
Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI3 two-dimensional magnets
Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wave spectra of CrI3 two-dimensional magnets
P. Delugas, O. Baseggio, I. Timrov, S. Baroni, and T. Gorni
Phys. Rev. B 107, 214452 (2023) 10.1103/PhysRevB.107.214452
Modular implementation of the linear- and cubic-scaling orbital minimization methods in electronic structure codes using atomic orbitals
Modular implementation of the linear- and cubic-scaling orbital minimization methods in electronic structure codes using atomic orbitals
I. V. Lebedeva, A. García, E. Artacho, and P. Ordejón
R. Soc. Open Sci. 10: 230063 10.1016/j.cpc.2017.09.007
Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows
Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows
M. Bonacci, J. Qiao, N. Spallanzani, A. Marrazzo, G. Pizzi, E. Molinari, D. Varsano, A. Ferretti, and D. Prezzi
npj Comput Mater 9, 74 (2023) 10.1016/j.cpc.2017.09.007
First-principles study of luminescence in hexagonal boron nitride single layer: Exciton-phonon coupling and the role of substrate
First-principles study of luminescence in hexagonal boron nitride single layer: Exciton-phonon coupling and the role of substrate
P. Lechifflart, F. Paleari, D. Sangalli, and C. Attaccalite
Phys. Rev. Materials 7, 024006 (2023) 10.1103/PhysRevMaterials.7.024006
From Green-Kubo to the full Boltzmann kinetic approach to heat transport in crystals and glasses
From Green-Kubo to the full Boltzmann kinetic approach to heat transport in crystals and glasses
A. Fiorentino and S. Baroni
Phys. Rev. B 107, 054311 (2023) 10.1103/PhysRevB.107.054311
Efficient GW calculations in two dimensional materials through a stochastic integration of the screened potential
Efficient GW calculations in two dimensional materials through a stochastic integration of the screened potential
A. Guandalini, P. D’Amico, A. Ferretti, and D. Varsano
npj Computational Materials 9, 44 (2023) 10.1016/j.cpc.2017.09.007