June 11, 2021
Compact atomic descriptors enable accurate predictions via linear models
The authors probe the accuracy of linear ridge regression employing a three-body local density...
May 27, 2021
Electronic-structure methods for materials design
Marzari, N., Ferretti, A. & Wolverton, C.
May 27, 2021
Electronic-structure methods for materials design
The accuracy and efficiency of electronic-structure methods to understand, predict and design the...
May 21, 2021
Optimizing Digital Teaching and Communication
In September 2021 we will hold a hands-on workshop on e-learning techniques and strategies, under...
May 11, 2021
Leading the Digital Decade
Leading the Digital Decade is a two-day online event focused on Europe’s digital transformation...
May 11, 2021
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
May 11, 2021
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
May 11, 2021
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
May 11, 2021
Theoretical Prediction of Two-Dimensional Materials, Behavior, and Properties
E. S. Penev, N. Marzari, and B. I. Yakobson
May 11, 2021
Special Guest Lectures @MaX school on Advanced Materials and Molecular Modelling with Quantum ESPRESSO
Don't miss the 5 special guest lectures of the MaX School on Advanced Materials and Molecular...
May 7, 2021
Ultrafast Hot Phonon Dynamics in MgB2 Driven by Anisotropic Electron-Phonon Coupling
D. Novko, F. Caruso, C. Draxl, and E. Cappelluti
May 7, 2021
Inelastic Electron Tunneling in 2H-TaxNb1-xSe2 Evidenced by Scanning Tunneling Spectroscopy
X. Y. Hou, F. Zhang, X. H. Tu, Y. D. Gu, M. D. Zhang, J. Gong, Y. B. Tu, B. T. Wang, W. G. Lv, H. M...
May 7, 2021
Superconductivity in Compression-Shear Deformed Diamond
C. Liu, X. Q. Song, Q. Li, Y. M. Ma, and C. F. Chen
May 7, 2021
Ultrafast Electron Correlations and Memory Effects at Work: Femtosecond Demagnetization in Ni
S. R. Acharya, V. Turkowski, G. P. Zhang, and T. S. Rahman
May 7, 2021
Ultrafast charge ordering by self-amplified exciton-phonon dynamics in TiSe2
C. Lian, S. J. Zhang, S. Q. Hu, M. X. Guan, and S. Meng
May 7, 2021
Universal slow plasmons and giant field enhancement in atomically thin quasi-two-dimensional metals
F. H. da Jornada, L. D. Xian, A. Rubio, and S. G. Louie
May 7, 2021
Efficient strain modulation of 2D materials via polymer encapsulation
Z: W. Li, Y. W. Lv, L. W. Ren, J. Li, L. A. Kong, Y. J. Zeng, Q. Y. Tao, R. X. Wu, H. F. Ma, B...
May 7, 2021
Heterobilayers of 2D materials as a platform for excitonic superfluidity
S. Gupta, A. Kutana, and B. I. Yakobson
May 7, 2021
Collective dipole effects in ionic transport under electric fields
N. Salles, L. Martin-Samos, S. de Gironcoli, L. Giacomazzi, M. Valant, A. Hemeryck, P. Blaise, B...
May 7, 2021
Exciton-driven change of phonon modes causes strong temperature dependent bandgap shift in nanoclusters
F. Muckel, S. Lorenz, J. Yang, T. A. Nugraha, E. Scalise, T. Hyeon, S. Wippermann, and G. Bacher
May 7, 2021
A HfC nanowire point electron source with oxycarbide surface of lower work function for high-brightness and stable field-emission
S. Tang, J. Tang, JT. W. Chiu, W. Hayami, J. Uzuhashi, T. Ohkubo, F. Uesugi, M. Takeguchi, M...