Relativistic first-principles theory of Yu-Shiba-Rusinov states applied to Mn adatoms and Mn dimers on Nb(110)

B. Nyári, A. Lászlóffy, L. Szunyogh, G. Csire, K. Park, and B. Ujfalussy

Phys. Rev. B 104, 235426 (2021) DOI: 10.1103/PhysRevB.104.235426

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

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

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

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

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

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

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

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

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

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

Photoinduced modulation of the excitonic resonance via coupling with coherent phonons in a layered semiconductor

S. Mor, V. Gosetti, A. Molina-Sánchez, D. Sangalli, S. Achilli, V. F. Agekyan, P. Franceschini, C. Giannetti, L. Sangaletti, and S. Pagliara

Phys. Rev. Research 3, 043175 (2021) DOI: 10.1103/PhysRevResearch.3.043175

Electron–plasmon and electron–magnon scattering in ferromagnets from first principles by combining GW and GT self-energies

D. Nabok, S. Blügel, and C. Friedrich

npj Computational Materials 7, 178 (2021) DOI: 10.1038/s41524-021-00649-8

QEHeat: An open-source energy flux calculator for the computation of heat-transport coefficients from first principles

A. Marcolongo, R. Bertossa, D. Tisi, and S. Baroni

Computer Physics Communications 269, 108090 (2021) DOI: 10.1016/j.cpc.2021.108090

Virtual Computational Chemistry Teaching Laboratories—Hands-On at a Distance

R. Kobayashi, T.P.M. Goumans, N. Ole Carstensen, T. Soini, N. Marzari, I. Timrov, S. Poncé, E. B. Linscott, C. J. Sewell, G. Pizzi, F. Ramirez, and M. Bercx

J. Chem. Educ. 98, 10, 3163–3171 (2021) DOI: 10.1021/acs.jchemed.1c00655

Unsupervised Learning Methods for Molecular Simulation Data

A. Glielmo, B. E. Husic, A. Rodriguez, C. Clementi, F. Noé, and A. Laio

Chem. Rev. 121, 16, 9722–9758 (2021) DOI: 10.1021/acs.chemrev.0c01195

Measuring shared electrons in extended molecular systems: Covalent bonds from plane-wave representation of wave function

G. La Penna, D. Tiana, and P. Giannozzi

Molecules 26, 131, 4044 (2021) DOI: 10.3390/molecules26134044

Structural and magnetic phase diagram of epitaxial La0.7Sr0.3MnO3from first principles

J. Pilo, M. Pruneda, and N. C. Bristowe

Electron. Struct. 3 024001 (2021) DOI: 10.1088/2516-1075/abe6af

Developing a Neural Network potential to investigate interface phenomena in solid-phase epitaxy

R. Lot, L. Martin-Samos, S. De Gironcoli, and A. Hemeryck

16th IEEE Nanotechnology Materials and Devices Conference, NMDC 2021Vancouver proceedings (2021) DOI: 10.1109/NMDC50713.2021.9677541

Multiscale modeling strategy to solve fullerene formation mystery

A. M. Popov, I. V. Lebedeva, S. A. Vyrko, and N. A. Poklonski

Fullerenes Nanotubes and Carbon Nanostructures 29, 10, 755 - 7662021 (2021) DOI; 10.1080/1536383X.2021.1900124

Basic aspects of the charge density wave instability of transition metal trichalcogenides NbSe3 and monoclinic-TaS3

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

J. Phys Cond Mat 33, 48 (2021) DOI: 10.1088/1361-648X/ac238a

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

Optical Signatures of Defect Centres in Transition Metal Dichalcogenide Monolayers

P. M. M. C. de Melo, Z. Zanolli, and M. J. Verstraete

Advanced Quantum Technologies (2021) DOI:10.1002/qute.202000118

Narrowing of d bands of FeCo layers intercalated under graphene

D. Pacilè, C. Cardoso, G. Avvisati, I. Vobornik, C. Mariani, D. A. Leon, P. Bonfà, D. Varsano, A. Ferretti, and M. G. Betti

Appl. Phys. Lett. 118, 121602 (2021) DOI: 10.1063/5.0047266

Time-dependent screening explains the ultrafast excitonic signal rise in 2D semiconductors

V. Smejkal, F. Libisch, A. Molina-Sanchez, L. Wirtz, and A. Marini

ACS Nano 15, 1, 1179–1185 (2021) DOI: 10.1021/acsnano.0c08173

Solution to the Modified Helmholtz Equation for Arbitrary Periodic Charge Densities

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

Front. Phys. 8:618142 (2021) DOI: 10.3389/fphy.2020.618142

A systematic approach to generating accurate neural network potentials: the case of carbon

Y. Shaidu, E. Kucukbenli, R. Lot, F. Pellegrini, E. Kaxiras, and S. de Gironcoli

npj Computational Materials 7, 52 (2021) DOI: 10.1038/s41524-021-00508-6

Subpicosecond metamagnetic phase transition driven by non-equilibrium electron dynamics

F. Pressacco, D. Sangalli, V. Uhlíř, D. Kutnyakhov, J. A. Arregi, S. Y. Agustsson, G. Brenner, H. Redlin, M. Heber, D. Vasilyev, J. Demsar, G. Schönhense, M. Gatti, A. Marini, W. Wurth, and F. Sirotti

Nat Commun 12, 5088 (2021) DOI: 10.1038/s41467-021-25347-3

Frequency dependence in GW made simple using a multipole approximation

D.A. Leon, C. Cardoso, T. Chiarotti, D. Varsano, E. Molinari, and A. Ferretti

Phys. Rev. B 104, 115157 (2021) DOI: 10.1103/physrevb.104.115157

AiiDAlab – an ecosystem for developing, executing, and sharing scientific workflows

A. V. Yakutovich, K. Eimre, O. Schütt, L. Talirz, C. S. Adorf, C. W. Andersen, E. Ditler, D. Du, D. Passerone, B. Smit, N. Marzari, G. Pizzi, and C. A. Pignedoli

Computational Materials Science 188, 110165 (2021) DOI:10.1016/j.commatsci.2020.110165

Atomic-scale defects restricting structural superlubricity: Ab initio study study on the example of the twisted graphene bilayer

A. S. Minkin, I. V. Lebedeva, A. M. Popov, and A. A. Knizhnik

Phys. Rev. B 104, 075444 (2021) DOI: 10.1103/PhysRevB.104.075444

Excitons and carriers in transient absorption and time-resolved ARPES spectroscopy: An ab initio approach

D. Sangalli 

Phys. Rev. Materials 5, 083803 (2021) DOI: 10.1103/PhysRevMaterials.5.083803

OPTIMADE, an API for exchanging materials data

C. W. Andersen, R. Armiento, E. Blokhin, G. J. Conduit, S. Dwaraknath, M. L. Evans, A. Fekete, A. Gopakumar, S. Gražulis, A. Merkys, F. Mohamed, C. Oses, G. Pizzi, G. M. Rignanese, M. Scheidgen, L. Talirz, C. Toher, D. Winston, R. Aversa, K. Choudhary, P. Colinet, S. Curtarolo, D. Di Stefano, C. Draxl, S. Er, Suleyman;, M. Esters, M. Fornari, M. Giantomassi, M. Govoni, G. Hautier, V. Hegde, M. K. Horton, P. Huck, G. Huhs, J. Hummelshøj, A. Kariryaa, B. Kozinsky, S. Kumbhar, M. Liu, N. Marzari, A. J. Morris, A. Mostofi, K. A. Persson, G. Petretto, T. Purcell, F. Ricci, F. Rose, M.

Sci Data 8, 217 (2021) DOI: 10.1038/s41597-021-00974-z

Shear and Breathing Modes of Layered Materials

G. Pizzi, S. Milana, A. C. Ferrari, N. Marzari, and M. Gibertini

ACS Nano 15, 8, 12509–12534 (2021) DOI: 10.1021/acsnano.0c10672

Multiple exciton generation in isolated and interacting silicon nanocrystals

I. Marri and S. Ossicini

Nanoscale 13, 12119-12142 (2021) DOI: 10.1039/D1NR01747K

Evidence of ideal excitonic insulator in bulk MoS2under pressure

S. S. Ataei, D. Varsano, E. Molinari, and M. Rontani

PNAS 118 (13) e2010110118 (2021) DOI: 10.1073/pnas.2010110118

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

Localized electronic vacancy level and its effect on the properties of doped manganites

D. Juan, M. Pruneda, and V. Ferrari

Scientific Reports 11, 6706 (2021) DOI: 10.1038/s41598-021-85945-5