June 23, 2022
Dynamic control of octahedral rotation in perovskites by defect engineering
Engineering oxygen octahedra rotation patterns in ABO3 perovskites is a powerful route to design...
June 21, 2022
Microscopic picture of paraelectric perovskites from structural prototypes
M. Kotiuga, S. Halilov, B. Kozinsky, M. Fornari, N. Marzari, and G. Pizzi
June 21, 2022
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
June 6, 2022
Graphene decoupling through oxygen intercalation on Gr/Co and Gr/Co/Ir interfaces
D. A. Leon, A. Ferretti, D. Varsano, E. Molinari, and C. Cardoso
June 6, 2022
Graphene decoupling through oxygen intercalation on Gr/Co and Gr/Co/Ir interfaces
The authors perform a density functional theory study of the effects of oxygen adsorption on the...
May 27, 2022
MaX @ ISC 2022
MaX @ ISC 2022 - #TRANSFORMINGTHEFUTURE, the event for High Performance Computing, Machine Learning...
May 13, 2022
Numerically Precise Benchmark of Many-Body Self-Energies on Spherical Atoms
In this paper, the authors investigate the performance of beyond-GW approaches in many-body...
May 10, 2022
Young Researcher's Workshop on Machine Learning for Materials 2022
Event: Young Researcher's Workshop on Machine Learning for Materials 2022 Where: SISSA Miramare...
May 9, 2022
Exploring the robust extrapolation of high-dimensional machine learning potentials
C. Zeni, A. Anelli, A. Glielmo, and K. Rossi
May 9, 2022
Exploring the robust extrapolation of high-dimensional machine learning potentials
In this article appearing on Physical Reviews B, an international team comprised of young researchers from Italy and Switzerland show how, contrary to popular assumptions, predictions from machine learning potentials almost exclusively occur in an extrapolation regime.
May 5, 2022
Workflow Engineering in Materials Design within the BATTERY 2030+ Project
In recent years, modeling and simulation of materials have become indispensable to complement...
May 2, 2022
Anomalous screening in narrow-gap carbon nanotubes
G. Sesti, D. Varsano, E. Molinari, and M. Rontani
May 2, 2022
Anomalous screening in narrow-gap carbon nanotubes
The screening of Coulomb interaction controls many-body physics in carbon nanotubes, as it tunes...
May 2, 2022
Ranking the information content of distance measures
Aldo Glielmo, Claudio Zeni, Bingqing Cheng, Gábor Csányi, and Alessandro Laio
May 1, 2022
Coherence and de-coherence in the Time-Resolved ARPES of realistic materials: An ab-initio perspective
Coherence and de-coherence are the most fundamental steps that follow the initial photo-excitation...
April 26, 2022
Excitonic effects in graphene-like C3N
Carbon nitrides are gaining growing attention in recent years: they are metal-free carbon-based...
April 18, 2022
Phonon-Assisted Luminescence in Defect Centers from Many-Body Perturbation Theory
Phonon-assisted luminescence is a key property of defect centers in semiconductors, and can be...
April 14, 2022
Ranking the information content of distance measures
Real-world data typically contain a large number of features that are often heterogeneous in nature...
April 13, 2022
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,...
April 13, 2022
Electronic-structure methods for materials design
N. Marzari, A. Ferretti, and C. Wolverton
April 13, 2022
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...