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) DOI: 10.1103/physrevb.104.224202

Invariance principles in the theory and computation of transport coefficients

F. Grasselli and S. Baroni

Eur. Phys. J. B 94, 160 (2021) DOI: 10.1140/epjb/s10051-021-00152-5

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) DOI: 10.1103/PhysRevB.104.094509

Electronic-structure methods for materials design

N. Marzari, A. Ferretti, and C. Wolverton

Nat. Mater. 20, 736–749 (2021) DOI: 10.1038/s41563-021-01013-3

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) DOI: 10.1038/s41524-021-00594-6

Thermal and Tidal Evolution of Uranus with a Growing Frozen Core

L. Stixrude, S. Baroni, and F. Grasselli

Planet. Sci. J. 2 222 (2021) DOI: 10.3847/PSJ/ac2a47

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) DOI: 10.1038/s41467-021-26199-7

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) DOI: 10.1103/PhysRevB.104.195104

Compact atomic descriptors enable accurate predictions via linear models

C. Zeni, K. Rossi, A. Glielmo, and S. de Gironcoli

J. Chem. Phys. 154, 224112 (2021) DOI: 10.1063/5.0052961

Spinorial formulation of the GW -BSE equations and spin properties of excitons in two-dimensional transition metal dichalcogenides

M. Marsili, A. Molina-Sánchez, M. Palummo, D. Sangalli, and A. Marini

Phys. Rev. B 103, 155152 (2021) DOI: 10.1103/PhysRevB.103.155152