Empty electron states in cobalt-intercalated graphene
Empty electron states in cobalt-intercalated graphene
A. Calloni, G. Bussetti, G. Avvisati, M. S. Jagadeesh, D. Pacilè, A. Ferretti, D. Varsano, C. Cardoso, L. Duò, F. Ciccacci, and M. G. Betti
J. Chem. Phys. 153, 214703 (2020) 10.1063/5.0021814
Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations
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) 10.1063/5.0004792
Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding
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 10.1021/acs.jctc.9b01152
Ab initio studies of the optoelectronic structure of undoped and doped silicon nanocrystals and nanowires: the role of size, passivation, symmetry and phase
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) 10.1039/C9FD00085B
Fermi surface electron–hole instability of the (TMTSF)2PF6 Bechgaard salt revealed by the first-principles Lindhard response function
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) 10.1088/1361-648X/ab8522
Large Dzyaloshinskii-Moriya interaction induced by chemisorbed oxygen on a ferromagnet surface
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) 10.1126/sciadv.aba4924
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
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) 10.1088/1361-648x/abc406
Proximity effect in a superconductor–topological insulator heterostructure based on first principles
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) 10.1103/PhysRevB.102.134504
Gauge optimization of time series for thermal-transport simulations
Gauge optimization of time series for thermal-transport simulations
A. Marcolongo, L. Ercole, and S. Baroni
J. Chem. Theory Comput. 16, 5, 3352–3362 (2020) 10.1021/acs.jctc.9b01174
Wannier90 as a community code: new features and applications
Wannier90 as a community code: new features and applications
G. Pizzi, V. Vitale, R. Arita, S. Blügel, F. Freimuth, G. Géranton, M. Gibertini, D. Gresch, C. Johnson, T. Koretsune, J. Ibañez-Azpiroz, H. Lee, J. M. Lihm, D. Marchand, A. Marrazzo, Y. Mokrousov, J. I. Mustafa, Y. Nohara, Y. Nomura, L. Paulatto, S. Poncé, T. Ponweiser, J. Qiao, F. Thöle, S. S. Tsirkin, M. Wierzbowska, N. Marzari, D. Vanderbilt, I. Souza, A. A. Mostofi, and J. R. Yates
J. Phys. Cond. Matt. 32, 165902 (2020) 10.1088/1361-648X/ab51ff