N. Marzari, A. Ferretti, and C. Wolverton
S. P. Huber, E. Bosoni, M. Bercx, J. Bröder, A. Degomme, V. Dikan, K. Eimre, E. Flage-Larsen, A...
L. Stixrude, S. Baroni, and F. Grasselli
N. Wittemeier, M. J. Verstraete, P. Ordejón, and Z. Zanolli
C. Zeni, K. Rossi, T. Pavloudis, J. Kioseoglou, S. de Gironcoli, R. E. Palmer, and F. Baletto
R. Cuadrado, R. Robles, A. García, M. Pruneda, P. Ordejón, J. Ferrer, and Jorge I. Cerdá
C. Zeni, K. Rossi, A. Glielmo, and S. de Gironcoli
M. Marsili, A. Molina-Sánchez, M. Palummo, D. Sangalli, and A. Marini
M. G. Betti, E. Placidi, C. Izzo, E. Blundo, A. Polimeni, M. Sbroscia, J. Avila, P. Dudin, K. Hu, Y...
M. Bonacci, M. Zanfrognini, E. Molinari, A. Ruini, M. J. Caldas, A. Ferretti, and D. Varsano
The Workshop on HPC (High Performance Computing) Co-design in Computational Materials and Molecular...
C. E. P. Villegas, M. S. Leite, A. Marini, and A. R. Rocha
Photoexcited metals can produce highly energetic hot carriers whose controlled generation and...
The authors highlight with first-principles molecular dynamics the persistence of intrinsic ⟨111⟩...
Michele Kotiuga, Samed Halilov, Boris Kozinsky, Marco Fornari, Nicola Marzari, and Giovanni Pizzi
Dynamical potentials appear in many advanced electronic-structure methods, including self-energies...
M. Bonacci, M. Zanfrognini, E. Molinari, A. Ruini, M. J. Caldas, A. Ferretti, and D. Varsano
D. Nabok, M. Tas, S. Kusaka, E. Durgun, C. Friedrich, G. Bihlmayer, S. Blügel, T. Hirahara, and I...
Monolayer C3N is an emerging two-dimensional indirect band gap semiconductor with interesting...
The authors present a combined theoretical and experimental study of the electronic structure of...
Virtual materials design requires not only the simulation of a huge number of systems, but also of...
M. Redies, G. Michalicek, J. Bouaziz, C. Terboven, M. S. Müller, S. Blügel, and D. Wortmann