June 29, 2020
CP2K Webinar - Highlights and Insights
Last 24th of June, the 4th webinar of the MAX series on Flagship codes entitled “ HPC libraries for...
June 29, 2020
Chirality-induced relaxor properties in ferroelectric polymers
Y. Liu, B. Zhang, W.H. Xu, A. Haibibu, Z.B. Han, W.C. Lu, J. Bernholc, and Q. Wang
June 25, 2020
Job opportunity @ ICN2
The Theory and Simulation Group at ICN2 and the Electronic Structure of Materials' Lab at ICMAB, in...
June 24, 2020
ELSI -- An Open Infrastructure for Electronic Structure Solvers
Routine applications of electronic structure theory to molecules and periodic systems need to...
June 23, 2020
Provenance, workflows, and crystallographic tools in materials science: AiiDA, spglib, and seekpath
G. Pizzi, A. Togo, and B. Kozinsky
June 23, 2020
Open-Science Platform for Computational Materials Science: AiiDA and the Materials Cloud
G. Pizzi
June 23, 2020
CP2K: An Electronic Structure and Molecular Dynamics Software Package I. Quickstep: Efficient and Accurate Electronic Structure Calculations
T. D. Kühne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z...
June 23, 2020
Improved understanding of metal–graphene contacts
F. Driussi, S. Venica, A. Gahoi, A. Gambi, P. Giannozzi, S. Kataria, M.C. Lemme, P. Palestri, and D...
June 23, 2020
DFT study of graphene doping due to metal contacts
P. Khakbaz , F. Driussi , A. Gambi , P. Giannozzi , S. Venica, D. Esseni, A. Gahoi, S. Kataria, and...
June 23, 2020
Designing a bioremediator: mechanistic models guide cellular and molecular specialization
M. Zaccaria, W. Dawson, V. Cristiglio, M. Reverberi, L. E. Ratcliff, T. Nakajima, L. Genovese, and...
June 23, 2020
Open Science Platform for Materials Science: AiiDA and the Materials Cloud
invited talk by G. Pizzi
June 23, 2020
Hybrid quantum anomalous Hall effect at graphene-oxide interfaces
Z. Zanolli, C. Niu, G. Bihlmayer, Y. Mokrousov, P. Mavropoulos, M. J. Verstraete, and S. Blügel
June 23, 2020
Insights from Optimized Codes on Cineca’s Marconi
interview by C. Cavazzoni and A. Ferretti
June 23, 2020
Emergent dual topology in the three-dimensional Kane-Mele Pt2HgSe3
A. Marrazzo, N. Marzari, and M. Gibertini
June 23, 2020
Intrinsic edge excitons in two-dimensional MoS2
P. D'Amico, M. Gibertini, D. Prezzi, D. Varsano, A. Ferretti, N. Marzari, and Elisa Molinari
June 23, 2020
Automated high-throughput Wannierisation
V. Vitale, G. Pizzi, A. Marrazzo, J. Yates, N. Marzari, and A. Mostofi
June 23, 2020
Equipartition of Energy Defines the Size− Thickness Relationship in Liquid-Exfoliated Nanosheets
C. Backes, D. Campi, B. M. Szydłowska, K. Synnatschke, E. Ojala, F. Rashvand, A. Harvey, A. Griffin...
June 23, 2020
Valley-engineering mobilities in 2D materials
T. Sohier, M. Gibertini, D. Campi, G. Pizzi, and N. Marzari
June 23, 2020
Spin States Protected from Intrinsic Electron–Phonon Coupling Reaching 100 ns Lifetime at Room Temperature in MoSe2
M. Ersfeld, F. Volmer, P. M. M. C. de Melo, R. de Winter, M. Heithoff, Z. Zanolli, C. Stampfer, M...
June 23, 2020
Two-Dimensional Molecular Charge Density Waves in Single-Layer-Thick Islands of a Dirac Fermion System
Charge density waves have been intensely studied in inorganic materials such as transition metal...
June 23, 2020
Two-Dimensional Molecular Charge Density Waves in Single-Layer-Thick Islands of a Dirac Fermion System
K.Z. Latt, J.A. Schlueter, P. Darancet, and S.W. Hla