Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity
Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity
W. Dawson, A. Degomme, M. Stella, T. Nakajima, L. E. Ratcliff, and L. Genovese
WIREs Computational Molecular Science 12, 3 (2021) 10.1002/wcms.1574
Heat transport in liquid water from first-principles and deep-neural-network simulations
Heat transport in liquid water from first-principles and deep-neural-network simulations
D. Tisi, L. Zhang, R. Bertossa, H. Wang, R. Car, and S. Baroni
Phys. Rev. B 104, 224202 (2021) 10.1103/physrevb.104.224202
At SC21, Experts Ask: Can Fast HPC Be Green?
At SC21, Experts Ask: Can Fast HPC Be Green?
D. Cesarini (CINECA)
Invariance principles in the theory and computation of transport coefficients
Invariance principles in the theory and computation of transport coefficients
F. Grasselli and S. Baroni
Eur. Phys. J. B 94, 160 (2021) 10.1140/epjb/s10051-021-00152-5
Common workflows for computing material properties using different quantum engines
Common workflows for computing material properties using different quantum engines
S. P. Huber, E. Bosoni, M. Bercx, J. Bröder, A. Degomme, V. Dikan, K. Eimre, E. Flage-Larsen, A. Garcia, L. Genovese, D. Gresch, C. Johnston, G. Petretto, S. Poncé, G. Rignanese, C. J. Sewell, B. Smit, V. Tseplyaev, M. Uhrin, D. Wortmann, A. V. Yakutovich, A. Zadoks, P. Zarabadi-Poor, B. Zhu, N. Marzari, and G. Pizzi
npj Comput Mater 7, 136 (2021) 10.1038/s41524-021-00594-6
Electronic-structure methods for materials design
Electronic-structure methods for materials design
N. Marzari, A. Ferretti, and C. Wolverton
Nat. Mater. 20, 736–749 (2021) 10.1038/s41563-021-01013-3
Coexistence of vortex arrays and surface capillary waves in spinning prolate superfluid He 4 nanodroplets
Coexistence of vortex arrays and surface capillary waves in spinning prolate superfluid He 4 nanodroplets
M. Pi, J. M. Escartín, F. Ancilotto, and M. Barranco
Physical Review B – Condensed Matter 104(9): 094509 (2021) 10.1103/PhysRevB.104.094509
Thermal and Tidal Evolution of Uranus with a Growing Frozen Core
Thermal and Tidal Evolution of Uranus with a Growing Frozen Core
L. Stixrude, S. Baroni, and F. Grasselli
Planet. Sci. J. 2 222 (2021) 10.3847/PSJ/ac2a47
Validity of the on-site spin-orbit coupling approximation
Validity of the on-site spin-orbit coupling approximation
R. Cuadrado, R. Robles, A. García, M. Pruneda, P. Ordejón, J. Ferrer, and Jorge I. Cerdá
Phys. Rev. B 104, 195104 (2021) 10.1103/PhysRevB.104.195104
Data-driven simulation and characterisation of gold nanoparticle melting
Data-driven simulation and characterisation of gold nanoparticle melting
C. Zeni, K. Rossi, T. Pavloudis, J. Kioseoglou, S. de Gironcoli, R. E. Palmer, and F. Baletto
Nat Commun 12, 6056 (2021) 10.1038/s41467-021-26199-7