Multiple exciton generation in isolated and interacting silicon nanocrystals

I. Marri and S. Ossicini

Nanoscale13, 12119-12142 DOI: 10.1039/D1NR01747K

Invariance principles in the theory and computation of transport coefficients

F. Grasselli and S. Baroni

Eur. Phys. J. B 94, 160 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 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

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

Thermal and Tidal Evolution of Uranus with a Growing Frozen Core

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

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

Manipulation of spin transport in graphene/transition metal dichalcogenide heterobilayers upon twisting

A. Pezo, Z. Zanolli, N. Wittemeier, P. Ordejon, A. Fazzio, S. Roche, and J. H. Garcia

2D Mater. 9 015008 DOI: 10.1088/2053-1583/ac3378

Evidence of ideal excitonic insulator in bulk MoS2under pressure

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

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

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

Shear and Breathing Modes of Layered Materials

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

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

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 DOI: 10.1038/s41597-021-00974-z

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

D. Sangalli 

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

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 DOI: 10.1103/PhysRevB.104.075444

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 DOI: 10.1088/1361-648X/ac238a

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 DOI: 10.1103/physrevb.104.115157

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 DOI: 10.1038/s41467-021-25347-3

Theoretical Prediction of Two-Dimensional Materials, Behavior, and Properties

E. S. Penev, N. Marzari, and B. I. Yakobson

ACS Nano 2021, 15, 4, 5959–5976 (2021) DOI: 10.1021/acsnano.0c10504

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

Solution to the Modified Helmholtz Equation for Arbitrary Periodic Charge Densities

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

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

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

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

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