Topological quantization and gauge invariance of charge transport in liquid insulators

F. Grasselli and S. Baroni

Nature Physics volume 15, pages 967–972 (2019) DOI:10.1038/s41567-019-0562-0

Theory and Numerical Simulation of Heat Transport in Multicomponent Systems

R. Bertossa, F. Grasselli, L. Ercole, and S. Baroni

Phys. Rev. Lett. 122, 255901 (2019) DOI:

Evidence for the weak coupling scenario of the Peierls transition in the blue bronze

B. Guster, M. Pruneda, P. Ordejón, E. Canadell, and J. P. Pouget

Phys. Rev. Materials 3, 5 (2019) DOI:

Electronic and optical properties of doped TiO2 by many-body perturbation theory

M. O. Atambo, D. Varsano, A. Ferretti, S. S. Ataei, M. J. Caldas, E. Molinari, and A. Selloni

Phys. Rev. Materials 3, 4 (2019) DOI:

Many-body perturbation theory calculations using the yambo code

D. Sangalli, A. Ferretti, H. Miranda, C. Attaccalite, I. Marri, E. Cannuccia, P. Melo, M. Marsili, F. Paleari, A. Marrazzo, G. Prandini, P. Bonfà, M. O. Atambo, F. Affinito, M. Palummo, A. Molina-Sánchez, C. Hogan, M. Grüning, D. Varsano and A. Marini

Journal of Physics: Condensed Matter 31, 32 (2019) DOI: 10.1088/1361-648X/ab15d0

Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach

L. Isaeva, G. Barbalinardo, D. Donadio, and S. Baroni

Nature Communications 10, 3853 (2019) DOI:10.1038/s41467-019-11572-4

Prediction of Time-to-Solution in Material Science Simulations Using Deep Learning

F. Pittino, P. Bonfà, A. Bartolini, F. Affinito, L. Benini, and C. Cavazzoni

PASC19 proceedings, article n.10 (2019) DOI: 10.1145/3324989.3325720

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

N. G. Hoermann, Z. Guo, F. Ambrosio, O. Andreussi, A. Pasquarello, and N. Marzari

npj Computational Materials 5, 100 (2019) DOI:10.1038/s41524-019-0238-4

Software for quantum simulations of tomorrow

P. Giannozzi

Il Nuovo Saggiatore 35, 5-6, 34-38 (2019) NuovoSaggiatore

Fast hybrid density-functional computations using plane-wave basis sets

I. Carnimeo, S. Baroni, and P. Giannozzi

Electron. Struct. 1, 015009 (2019) DOI: 10.1088/2516-1075/aaf7d4

Coexistence of Elastic Modulations in the Charge Density Wave State of 2H-NbSe2

B. Guster, C. Rubio Verdú, R. Robles, J. Zaldívar, P. Dreher, J. M. Alonso Pruneda, J. A. Silva Guillén, C. Deung-Jang, J. I. Pascual, M. M. Ugeda, P. Ordejón, and E. Canadell

Nano Lett. 19, 5, 3027-3032 (2019) DOI: 10.1021/acs.nanolett.9b00268

Guidelines for Selecting Interlayer Spacers in Synthetic 2D-Based Antiferromagnets from First-Principles Simulations

R. Cuadrado and M. Pruneda

Nanomaterials 9, 12, 1764 (2019) DOI: 10.3390/nano9121764

Spin States Protected from Intrinsic Electron–Phonon Coupling Reaching 100 ns Lifetime at Room Temperature in MoSe2

M. Ersfeld, F. Volmer, P. M. M. C. de Melo, R. de Winter, M. Heithoff, Z. Zanolli, C. Stampfer, M. J. Verstraete, and B. Beschoten

Nano Lett. 19, 6, 4083-4090 (2019) DOI: 10.1021/acs.nanolett.9b01485

Valley-engineering mobilities in 2D materials

T. Sohier, M. Gibertini, D. Campi, G. Pizzi, and N. Marzari

Nano Lett. 19, 3723−3729 (2019) DOI: 10.1021/acs.nanolett.9b00865

Equipartition of Energy Defines the Size− Thickness Relationship in Liquid-Exfoliated Nanosheets

C. Backes, D. Campi, B. M. Szydłowska, K. Synnatschke, E. Ojala, F. Rashvand, A. Harvey, A. Griffin, Z. Sofer, N. Marzari, J. N. Coleman, and D. D. O’Regan

ACS Nano 13, 6, 7050–7061 (2019) DOI: 10.1021/acsnano.9b02234

Pump-driven normal-to-excitonic insulator transition: Josephson oscillations and signatures of BEC-BCS crossover in time-resolved ARPES

E. Perfetto, D. Sangalli, A. Marini, and G. Stefanucci

Phys. Rev. Materials 3, 124601 (2019) DOI: 10.1103/PhysRevMaterials.3.124601