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

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

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

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

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

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

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

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

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

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