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, M. Stella, M. D’Alessandro, S. Goedecker, T. Nakajima, T. Deutsch, and L. Genovese

J. Chem. Phys. 152, 194110 (2020) DOI: 10.1063/5.0004792

Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding

W. Dawson, S. Mohr, L. E. Ratcliff, T. Nakajima, and L. Genovese

J. Chem. Theory Comput. 2020, 16, 5, 2952–2964 DOI: 10.1021/acs.jctc.9b01152

Fermi surface electron–hole instability of the (TMTSF)2PF6 Bechgaard salt revealed by the first-principles Lindhard response function

B. Guster, A. Pruneda, P. Ordejón, E. Canadell, J. P. Pouget

J. Physics: Condensed Matter 32, 34 (2020) DOI: 10.1088/1361-648X/ab8522

Ab initio studies of the optoelectronic structure of undoped and doped silicon nanocrystals and nanowires: the role of size, passivation, symmetry and phase

S. Ossicini, I.Marri, M. Amato, M. Palummo, E. Canadell, and R. Rurali

Faraday Discuss. 222, 217 (2020) DOI: 10.1039/C9FD00085B

Anion ordering transition and Fermi surface electron–hole instabilities in the (TMTSF)2ClO4 and (TMTSF)2NO3 Bechgaard salts analyzed through the first-principles Lindhard response function

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

J. Phys. Condens. Matter 33 085705 (2020) DOI: 10.1088/1361-648x/abc406

Large Dzyaloshinskii-Moriya interaction induced by chemisorbed oxygen on a ferromagnet surface

G. Chen, A. Mascaraque, H. Jia, B. Zimmermann, M.C. Robertson, R. Lo Conte, M. Hoffmann, M. A. González Barrio, H. Ding, R. Wiesendanger, E. G. Michel, S. Blügel, A.s K. Schmid, and K. Liu

Science Advances 6, 33 (2020) DOI: 10.1126/sciadv.aba4924

Proximity effect in a superconductor–topological insulator heterostructure based on first principles

K. Park , G. Csire, and B. Ujfalussy

Phys. Rev. B 102, 134504 (2020) DOI: 10.1103/PhysRevB.102.134504

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

Real-space multiple scattering theory for superconductors with impurities

T. G. Saunderson, Z. Győrgypál, J. F. Annett, G. Csire, B. Újfalussy, and M. Gradhand

Physical Review B 102, 245106 (2020) DOI:10.1103/PhysRevB.102.245106

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