AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance

S. P. Huber, S. Zoupanos, M. Uhrin, L. Talirz, L. Kahle, R. Häuselmann, D. Gresch, T. Müller, A. V. Yakutovich, C. W. Andersen, F. F. Ramirez, C. S. Adorf, F. Gargiulo, S. Kumbhar, E. Passaro, C. Johnston, A. Merkys, A. Cepellotti, N. Mounet, N. Marzari, B. Kozinsky, and G. Pizzi

Scientific Data 7, 300 (2020) DOI: 10.1038/s41597-020-00638-4

The CECAM electronic structure library and the modular software development paradigm

M. J. T. Oliveira, N. Papior, Y. Pouillon, V. Blum, E. Artacho, D. Caliste, F. Corsetti, S. de Gironcoli, A. M. Elena, A. Garcia, V. M. Garcia-Suarez, L. Genovese, W. P. Huhn, G. Huhs, S. Kokott, E. Kucukbenli, A. H. Larsen, A. Lazzaro, I. V. Lebedeva, Y. Li, D. Lopez-Duran, P. Lopez-Tarifa, M. Luders, M. A. L. Marques, J. Minar, S. Mohr, A. A. Mostofi, A. O'Cais, M. C. Payne, T. Ruh, D. G. A. Smith, J. M. Soler, D. A. Strubbe, N. Tancogne-Dejean, D. Tildesley, M. Torrent, and V. Wen-zhe Yu

J. Chem. Phys. 153, 024117 (2020) DOI: 10.1063/5.0012901

Siesta: Recent Developments and Applications

A. García, N. Papior, A. Akhtar, E. Artacho, V. Blum, E. Bosoni, P. Brandimarte, M. Brandbyge, J. I. Cerdá, F. Corsetti, R. Cuadrado, V. Dikan, J. Ferrer, J. Gale, P. García-Fernández, V. M. García-Suárez, S. García, G. Huhs, S. Illera, R. Korytár, P. Koval, I. Lebedeva, L. Lin, P. López-Tarifa, S. G. Mayo, S. Mohr, P. Ordejón, A. Postnikov, M. Pruneda, R. Robles, D. Sánchez-Portal, J. M. Soler, R. Ullah, V. Yu, and J. Junquera

The Journal of Chemical Physics 152, 204108 (2020) DOI: 10.1063/5.0005077

Emergent dual topology in the three-dimensional Kane-Mele Pt2HgSe3

A. Marrazzo, N. Marzari, and M. Gibertini

Phys. Rev. Research 2, 012063 (2020) DOI:10.1103/PhysRevResearch.2.012063

Intrinsic edge excitons in two-dimensional MoS2

P. D'Amico, M. Gibertini, D. Prezzi, D. Varsano, A. Ferretti, N. Marzari, and Elisa Molinari

Phys. Rev. B 101, 161410 (2020) DOI:10.1103/PhysRevB.101.161410

Automated high-throughput Wannierisation

V. Vitale, G. Pizzi, A. Marrazzo, J. Yates, N. Marzari, and A. Mostofi

npj Comput Mater 6, 66 (2020) DOI: 10.1038/s41524-020-0312-y

Reproducibility in G0W0 calculations for solids

T. Rangel, M. Del Ben, D. Varsano, G. Antonius, F. Bruneval, F. H. da Jornada, M. J. van Setten, O. K.Orhan, D. D. O’Regan, A. Canning, A. Ferretti, A. Marini, G. M. Rignanese, J. Deslippe, S. G.Louie, and J. B.Neaton

Computer Physics Communications 255, 107242 (2020) DOI: 10.1016/j.cpc.2020.107242

Quantum ESPRESSO towards the exascale

P. Giannozzi, O. Baseggio, P. Bonfà, D. Brunato, R. Car, I. Carnimeo, C. Cavazzoni, S. de Gironcoli, P. Delugas, F. Ferrari Ruffino, A. Ferretti, N. Marzari, I. Timrov, A. Urru, and S. Baroni

Journal of Chemical Physics 152, 154105 (2020) DOI: 10.1063/5.0005082

A monolayer transition metal dichalcogenide as a topological excitonic insulator

D. Varsano, M. Palummo, E. Molinari, and M. Rontani

Nature Nanotechnology 15, 367–372 (2020) DOI:10.1038/s41565-020-0650-4

Investigation of structural, electronic and magnetic properties of breathing metal-organic framework MIL-47(Mn): A first principles approach

M. Hosseini, D. E. P. Vanpoucke, P. Giannozzi, M. Berahmanf, and N. Hadipour

RSC ADVANCES, 10, 4786–4794 (2020) DOI:10.1039/c9ra09196c

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