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) DOI: 10.1103/PhysRevB.107.214452

First-principles study of the gap in the spin excitation spectrum of the CrI 3 honeycomb ferromagnet

T. Gorni, O. Baseggio, P. Delugas, I. Timrov, and S. Baroni

Phys. Rev. B 107, L220410 (2023) DOI: 10.1103/PhysRevB.107.L220410

Excitonic effects in energy loss spectra of freestanding graphene

A. Guandalini, R. Senga, Y.-C. Lin, K. Suenaga, A. Ferretti, D. Varsano, A. Recchia, P. Barone, F. Mauri, T. Pichler, and C. Kramberger

Nano Lett. 23, 24, 11835–11841 (2023) DOI: 10.1021/acs.nanolett.3c03863

Hydrodynamic finite-size scaling of the thermal conductivity in glasses

A. Fiorentino, P. Pegolo, and S. Baroni

npj Computational Materials 9, 157 (2023) DOI: 10.1038/s41524-023-01116-2

Seebeck Coefficient of Liquid Water from Equilibrium Molecular Dynamics

E. Drigo and S. Baroni

J. Chem. Theory Comput. 2023, 19, 23, 8855–8860 (2023) DOI: 10.1021/acs.jctc.3c00760

Distinguishing different stackings in layered materials via luminescence spectroscopy

M. Zanfrognini, A. Plaud, I.

Phys. Rev. Lett. 131, 206902 (2023) DOI: 10.1103/PhysRevLett.131.206902

Strong Coupling of Coherent Phonons to Excitons in Semiconducting Monolayer MoTe2

C. J. Sayers, A. Genco, C. Trovatello, S. Dal Conte, V. O. Khaustov, J. Cervantes-Villanueva, D. Sangalli, A. Molina-Sanchez, C. Coletti, C. Gadermaier, and G. Cerullo

Nano Lett., 23, 20, 9235–9242 (2023) DOI: 10.1021/acs.nanolett.3c01936

Heat conductivity from energy-density fluctuations

E. Drigo, M. G. Izzo, and S. Baroni

J. Chem. Phys. 159, 184107 (2023) DOI: 10.1063/5.0168732

Strong magnetic proximity effect in van der Waals heterostructures driven by direct hybridization

C. Cardoso, A. T. Costa, A. H. MacDonald, and J. Fernández-Rossier

Phys. Rev. B 108, 184423 (2023) DOI: 10.1103/PhysRevB.108.184423

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

E. B. Linscott, N. Colonna, R. De Genanro, N. L. Nguyen, G. Borghi, and A. Ferretti

J. of Chem. Theory and Computation (2023) DOI: 10.1021/acs.jctc.3c00652

QUANTUM ESPRESSO: One Further Step toward the Exascale

I. Carnimeo, F. Affinito, S. Baroni, O. Baseggio, L. Bellentani, R. Bertossa, P. D. Delugas, F. Ferrari Ruffino, S. Orlandini, F. Spiga, and P. Giannozzi

J. Chem. Theory Comput. (2023) htDOI: 10.1021/acs.jctc.3c00249

OSSCAR, an open platform for collaborative development of computational tools for education in science

D. Du, T. J. Baird, S. Bonella, and G. Pizzi

Computer Physics Communications, 282, 108546 (2023) DOI: 10.1016/j.cpc.2022.108546

Self-interaction and transport of solvated electrons in molten salts

P. Pegolo, S. Baroni, and F. Grasselli

J. Chem. Phys. 159, 094116 (2023) DOI: 10.1063/5.0169474

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) DOI: 10.1103/PhysRevB.107.155130

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 DOI: 10.1103/PhysRevMaterials.7.064006

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) DOI: 10.1016/j.cartre.2023.100274

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) DOI:10.1038/s41524-023-01027-2

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 DOI:10.1098/rsos.230063

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) DOI:10.1038/s41524-023-00989-7

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) DOI:10.1103/PhysRevMaterials.7.024006

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) DOI:10.1103/PhysRevB.107.054311

Intrinsic Dimension Estimation for Discrete Metrics

I. Macocco, A. Glielmo, J. Grilli, and A. Laio

Phys. Rev. Lett. 130, 067401 (2023) DOI:10.1103/PhysRevLett.130.067401