Oxidation states, Thouless' pumps, and anomalous transport in non-stoichiometric ionic conductors

P. Pegolo, F. Grasselli, and S. Baroni

Phys. Rev. X 10, 041031 (2020) DOI:10.1103/PhysRevX.10.041031

Exciton-Phonon Interaction and Relaxation Times from First Principles

H. Chen, D. Sangalli, M. Bernardi

Phys. Rev. Lett. 125, 107401 (2020) DOI: 10.1103/PhysRevLett.125.107401

Surface chemistry effects on work function, ionization potential and electronic affinity of Si(100), Ge(100) surfaces and SiGe heterostructures

I. Marri, M. Amato, M. Bertocchi, A. Ferretti, D. Varsano and S. Ossicini

Phys. Chem. Chem. Phys. 22, 25593-25605 (2020) DOI: 10.1039/D0CP04013D

Real-time modelling of Optical orientation in GaAs: generation and decay of the degree of spin polarization

M. D'Alessandro and D. Sangalli

Phys. Rev. B 102, 104437 (2020) DOI: 10.1103/PhysRevB.102.104437

Electrosorption at metal surfaces from first principles

N. G. Hörmann, N. Marzari, and K. Reuter

npj Computational Materials 6, 136 (2020) DOI: 10.1038/s41524-020-00394-4

Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotentials and the Liouville-Lanczos method

O. Motornyi, N. Vast, I. Timrov, O. Baseggio, S. Baroni, and A. Dal Corso

Physical Review B 102, 035156 (2020) DOI: 10.1103/PhysRevB.102.035156

Workflows in AiiDA: Engineering a high-throughput, event-based engine for robust and modular computational workflows

M. Uhrin, S. P. Huber, J. Yu, N. Marzari, and G.Pizzi

Computational Materials Science 187, 110086 (2020) DOI: 10.1016/j.commatsci.2020.110086

Material systems for FM-/AFM-coupled skyrmions in Co/Pt-based multilayers

H. Jia, B. Zimmermann, M. Hoffmann, M. Sallermann, G. Bihlmayer, and S. Blügel

Phys. Rev. Materials 4, 094407 (2020) DOI: 10.1103/PhysRevMaterials.4.094407

Countdown Slack: A Run-Time Library to Reduce Energy Footprint in Large-Scale MPI Applications

D. Cesarini, A. Bartolini, A. Borghesi, C. Cavazzoni, M. Luisier and L. Benini

IEEE Transactions on Parallel and Distributed Systems, vol. 31, no. 11, pp. 2696-2709 (2020) DOI: 10.1109/TPDS.2020.3000418

Unit cell restricted Bloch functions basis for first-principle transport models: Theory and application

M. G. Pala, P. Giannozzi, and D. Esseni

Phys. Rev. B 102, 045410 (2020) DOI: 10.1103/PhysRevB.102.045410

Kerker mixing scheme for self-consistent muffin-tin based all-electron electronic structure calculations

M. Winkelmann, E. Di Napoli, D. Wortmann, and S. Blügel

Phys. Rev. B 102, 195138 (2020) DOI:10.1103/PhysRevB.102.195138

Self-consistent screening enhances stability of the nonequilibrium excitonic insulator phase

E. Perfetto, A. Marini, G. Stefanucci

Phys. Rev. B 102, 085203 (2020) DOI: 10.1103/PhysRevB.102.085203

Real-space multiple scattering theory for superconductors with impurities

T. G. Saunderson, Z. Győrgypál, J. F. Annett, G. Csire, B. Újfalussy, and M. Gradhand

Physical Review B 102, 245106 (2020) DOI:10.1103/PhysRevB.102.245106

Magnetic response and electronic states of well defined Graphene/Fe/Ir(111) heterostructure

C. Cardoso, G. Avvisati, P. Gargiani, M. Sbroscia, M. S. Jagadeesh, C. Mariani, D. A. Leon, D. Varsano, A. Ferretti, and M. G. Betti

Phys. Rev. Materials 5, 014405 (2021) DOI:10.1103/PhysRevMaterials.5.014405

Proximity effect in a superconductor–topological insulator heterostructure based on first principles

K. Park , G. Csire, and B. Ujfalussy

Phys. Rev. B 102, 134504 (2020) DOI: 10.1103/PhysRevB.102.134504

Large Dzyaloshinskii-Moriya interaction induced by chemisorbed oxygen on a ferromagnet surface

G. Chen, A. Mascaraque, H. Jia, B. Zimmermann, M.C. Robertson, R. Lo Conte, M. Hoffmann, M. A. González Barrio, H. Ding, R. Wiesendanger, E. G. Michel, S. Blügel, A.s K. Schmid, and K. Liu

Science Advances 6, 33 (2020) DOI: 10.1126/sciadv.aba4924

Anion ordering transition and Fermi surface electron–hole instabilities in the (TMTSF)2ClO4 and (TMTSF)2NO3 Bechgaard salts analyzed through the first-principles Lindhard response function

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

J. Phys. Condens. Matter 33 085705 (2020) DOI: 10.1088/1361-648x/abc406

Ab initio studies of the optoelectronic structure of undoped and doped silicon nanocrystals and nanowires: the role of size, passivation, symmetry and phase

S. Ossicini, I.Marri, M. Amato, M. Palummo, E. Canadell, and R. Rurali

Faraday Discuss. 222, 217 (2020) DOI: 10.1039/C9FD00085B

Fermi surface electron–hole instability of the (TMTSF)2PF6 Bechgaard salt revealed by the first-principles Lindhard response function

B. Guster, A. Pruneda, P. Ordejón, E. Canadell, J. P. Pouget

J. Physics: Condensed Matter 32, 34 (2020) DOI: 10.1088/1361-648X/ab8522

Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding

W. Dawson, S. Mohr, L. E. Ratcliff, T. Nakajima, and L. Genovese

J. Chem. Theory Comput. 2020, 16, 5, 2952–2964 DOI: 10.1021/acs.jctc.9b01152

Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations

L. E. Ratcliff, W. Dawson, G. Fisicaro, D. Caliste, S. Mohr, A. Degomme, B. Videau, V. Cristiglio, M. Stella, M. D’Alessandro, S. Goedecker, T. Nakajima, T. Deutsch, and L. Genovese

J. Chem. Phys. 152, 194110 (2020) DOI: 10.1063/5.0004792

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

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

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

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

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

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

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

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

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

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

Electric dipole moment as descriptor for interfacial Dzyaloshinskii-Moriya interaction

H. Jia, B. Zimmermann, G. Michalicek, G. Bihlmayer, and S. Blügel

Phys. Rev. Materials 4, 024405 (2020) DOI:https://doi.org/10.1103/PhysRevMaterials.4.024405

Materials Cloud, a platform for open computational science

L. Talirz, .l Kumbhar, E. Passaro, A. V. Yakutovich, V. Granata, F. Gargiulo, M. Borelli, M. Uhrin, S. P. Huber, S. Zoupanos, C. S. Adorf, C. W. Andersen, O. Schütt, C. A. Pignedoli, D. Passerone, J. VandeVondele, T.C. Schulthess, B. Smit, G. Pizzi, and N. Marzari

Scientific Data 7, 299 (2020) DOI: 10.1038/s41597-020-00637-5

ELSI — An open infrastructure for electronic structure solvers

V. Wen-zhe Yu, C. Campos, W. Dawson, A. García, V. Havu, B. Hourahine, W. P Huhn, M. Jacquelin, W. Jia, M. Keçeli, R. Laasner, Y. Li, Lin Lin, J. Lu, J. Moussa, J. E Roman, Á. Vázquez-Mayagoitia, C. Yang, V. Blum

Comp. Phys. Comm. Vol, 107459 (2020) DOI: 10.1016/j.cpc.2020.107459

Observation of an Excitonic Mott Transition through Ultrafast Core-cum-Conduction Photoemission Spectroscopy

M. Dendzik, R. P. Xian, E. Perfetto, D. Sangalli, D. Kutnyakhov, S. Dong, S. Beaulieu, T. Pincelli, F. Pressacco, D. Curcio, S. Y. Agustsson, M. Heber, J. Hauer, W. Wurth, G. Brenner, Y. Acremann, P. Hofmann, M. Wolf, A. Marini, G. Stefanucci, L. Rettig, and R. Ernstorfer

Phys. Rev. Lett. 125, 096401 (2020) DOI: 10.1103/PhysRevLett.125.096401

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations

T.D. Kühne, M. Iannuzzi, M. Del Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M. Hossein Bani-Hashemian, V. Weber, U. Borštnik, M. Taillefumier, A.S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C.J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, and J. Hutter

J. Chem. Phys. 152, 194103 (2020) DOI: 10.1063/5.0007045@jcp.2020.ESS2020.issue-1

Vibrational signature of the graphene nanoribbon edge structure from high-resolution electron energy-loss spectroscopy

N. Cavani, M. De Corato, A. Ruini, D. Prezzi, E. Molinari, A. Lodi Rizzini, A. Rosi, R. Biagi, V. Corradini, X.-Y. Wang, X. Feng, A. Narita, K. Muellen, and V. De Renzi

Nanoscale 12, 19681-19688 (2020) DOI: 10.1039/D0NR05763K

Optical Properties of Lead-Free Double Perovskites by Ab Initio Excited-State Methods

M. Palummo, E. Berrios, D. Varsano, and G. Giorgi

ACS Energy Lett. 2020, 5, 2, 457–463 (2020) DOI: 10.1021/acsenergylett.9b02593

Magneto-optical response of chromium trihalide monolayers: chemical trends

A. Molina-Sánchez, G. Catarina, D. Sangalli, and J. Fernández-Rossier

J. Mater. Chem. C, 2020,8, 8856-8863 (2020) DOI: 10.1039/D0TC01322F

Halide Pb-Free Double–Perovskites: Ternary vs. Quaternary Stoichiometry

M. Palummo, D. Varsano, E. Berríos, K. Yamashita and G. Giorgi

Energies 13, 3516 (2020) DOI: 10.3390/en13143516

Heat and charge transport in H2O at ice-giant conditions from ab initio MD simulations

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

Nat Commun 11, 3605 (2020) DOI: 10.1038/s41467-020-17275-5