Bright Electroluminescence from Single Graphene Nanoribbon Junctions
Bright Electroluminescence from Single Graphene Nanoribbon Junctions
M. C. Chong, N. Afshar-Imani, F. Scheurer, C. Cardoso, A. Ferretti, D. Prezzi, G. Schull
Nano Letters, 2018, 18 (1), pp 175–181. 10.1021/acs.nanolett.7b03797
Prediction of a Large-Gap and Switchable Kane-Mele Quantum Spin Hall Insulator.
Prediction of a Large-Gap and Switchable Kane-Mele Quantum Spin Hall Insulator.
A. Marrazzo, M. Gibertini, D. Campi, N. Mounet, N. Marzari
Physical Review Letters, 2018, 120, 117701 10.1103/PhysRevLett.120.117701
Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
N. Mounet, M. Gibertini, P. Schwaller, D. Campi, A. Merkys, A. Marrazzo, T. Sohier, I. E. Castelli, A. Cepellotti, G. Pizzi, N. Marzari
Nature Nanotechnology, 2018, 13, 246–252. 10.1038/s41565-017-0035-5
Breathing bands due to molecular order in CH3NH3PbI3
Breathing bands due to molecular order in CH3NH3PbI3
M. Wierzbowska, J. J. Meléndez, D. Varsano
Computational Materials Science, 2018, 142, 361-371. 10.1016/j.commatsci.2017.10.039
Optical and electronic properties of 2H−MoS2 under pressure: Revealing the spin-polarized nature of bulk electronic bands
Optical and electronic properties of 2H−MoS2 under pressure: Revealing the spin-polarized nature of bulk electronic bands
M. Brotons-Gisbert, A. Segura, R. Robles, E. Canadell, P. Ordejón, J. F. Sánchez-Royo
Physical Review Materials, 2018, 2, 054602 10.1103/PhysRevMaterials.2.054602
Linear scaling DFT calculations for large tungsten systems using an optimized local basis.
Linear scaling DFT calculations for large tungsten systems using an optimized local basis.
S. Mohr, M. Eixarch, M. Amsler, M. J. Mantsinen, L. Genovese
Nuclear Materials and Energy, 2018. 10.1016/j.nme.2018.01.002
Quantum Crystallography: Current Developments and Future Perspectives
Quantum Crystallography: Current Developments and Future Perspectives
A. Genoni, L. Bučinský, N. Claiser, J. Contreras‐García, B. Dittrich, P. M. Dominiak, E. Espinosa, C. Gatti, P. Giannozzi, J.‐M. Gillet, D. Jayatilaka, P. Macchi, A. Ø. Madsen, L. Massa, C. F. Matta, K. M. Merz Jr., P. N. H. Nakashima, H. Ott, U. Ryde, K. Schwarz, M. Sierka, S. Grabowsky
Chemistry – A European Journal, 2018, 24, pp 10881-10905 10.1002/chem.201705952
ELSI: A unified software interface for Kohn–Sham electronic structure solvers
ELSI: A unified software interface for Kohn–Sham electronic structure solvers
V. Wen-zheYua, F. Corsetti, A. García, W. P.Huhn, M. Jacquelin, W. Jia, B. Lange, L. Lin, J. Lu, W. Mi, A. Seifitokaldani, Á. Vázquez-Mayagoitia, C. Yang, H. Yang, V. Blum
Computer Physics Communications, 2018, 222, pp 267-285. 10.1016/j.cpc.2017.09.007
Bonds, lone pairs, and shells probed by means of on-top dynamical correlations.
Bonds, lone pairs, and shells probed by means of on-top dynamical correlations.
S. Pittalis, D. Varsano, A. Delgado, C. A. Rozzi
European Physical Journal B, 2018, 91, p 187 10.1140/epjb/e2018-90143-4
Hybrid Parallelization and Performance Optimization of the FLEUR Code: New Possibilities for All-Electron Density Functional Theory
Hybrid Parallelization and Performance Optimization of the FLEUR Code: New Possibilities for All-Electron Density Functional Theory
U. Alekseeva, G. Michalicek, D. Wortmann, S. Blügel
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Lecture Notes in Computer Science, 2018, 11014. 10.1007/978-3-319-96983-1_52