Compact atomic descriptors enable accurate predictions via linear models
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) 10.1016/j.cpc.2017.09.007
Spinorial formulation of the GW -BSE equations and spin properties of excitons in two-dimensional transition metal dichalcogenides
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) 10.1103/PhysRevB.103.155152
Localized electronic vacancy level and its effect on the properties of doped manganites
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) 10.1038/s41598-021-85945-5
Evidence of ideal excitonic insulator in bulk MoS2under pressure
Evidence of ideal excitonic insulator in bulk MoS2under pressure
S. S. Ataei, D. Varsano, E. Molinari, and M. Rontani
PNAS 118 (13) e2010110118 (2021) 10.1073/pnas.2010110118
Atomic-scale defects restricting structural superlubricity: Ab initio study study on the example of the twisted graphene bilayer
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) 10.1103/PhysRevB.104.075444
Excitons and carriers in transient absorption and time-resolved ARPES spectroscopy: An ab initio approach
Excitons and carriers in transient absorption and time-resolved ARPES spectroscopy: An ab initio approach
D. Sangalli
Phys. Rev. Materials 5, 083803 (2021) 10.1016/j.cpc.2017.09.007
Shear and Breathing Modes of Layered Materials
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) 10.1021/acsnano.0c10672
Multiple exciton generation in isolated and interacting silicon nanocrystals
Multiple exciton generation in isolated and interacting silicon nanocrystals
I. Marri and S. Ossicini
Nanoscale 13, 12119-12142 (2021) 10.1039/D1NR01747K
OPTIMADE, an API for exchanging materials data
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. Scheffler, D. Speckhard, M. Uhrin, A. Vaitkus, P. Villars, D. Waroquiers, C. Wolverton, M. Wu, and X. Yang
Sci Data 8, 217 (2021) 0.1038/s41597-021-00974-z
Frequency dependence in GW made simple using a multipole approximation
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) 10.1103/physrevb.104.115157