August 14, 2019
Second release of MaX software: report on first common APIs, data structures and domain-specific libraries
August 14, 2019
Voltage-Induced Coercivity Reduction in Nanoporous Alloy Films: A Boost toward Energy-Efficient Magnetic Actuation
A. Quintana, J. Zhang, E. Isarain-Chávez, E. Menéndez, R. Cuadrado, R. Robles, M. D. Baró, M...
August 14, 2019
Growth of Twin-Free and Low-Doped Topological Insulators on BaF2(111)
F. Bonell, M.G. Cuxart, K. Song, R. Robles, P. Ordejón, S. Roche, A. Mugarza, S. O. Valenzuela
August 14, 2019
Thermal and transport properties of pristine single-layer hexagonal boron nitride: A first principle investigation
S. Illera, M. Pruneda, L. Colombo, P. Ordejón
August 14, 2019
Performance Analysis and Optimization of the FFTXlib on the Intel Knights Landing Architecture
M. Wagner, V. López, J. Morillo, C. Cavazzoni, F. Affinito, J. Giménez, J. Labarta
August 14, 2019
Doped and codoped silicon nanocrystals: The role of surfaces and interfaces
I. Marri, E. Degoli, S. Ossicini
August 14, 2019
First Principle Studies of B and P Doped Si Nanocrystals
I. Marri, E. Degoli, S. Ossicini
August 14, 2019
Theoretical S1 ← S0 absorption energies of the anionic forms of oxyluciferin by Variational Monte Carlo and Many Body Green’s Function Theory
E. Coccia, D. Varsano, L. Guidoni
August 14, 2019
Role of Quantum-confinement in Anatase nanosheets
D. Varsano, G. Giorgi, K Yamashita, M. Palummo
August 14, 2019
A posteriori metadata from automated provenance tracking: Integration of AiiDA and TCOD
A. Merkys, N. Mounet, A. Cepellotti, N. Marzari, S. Gražulis, G. Pizzi
August 14, 2019
Many-body correlations and coupling in benzene-dithiol junctions
T. Rangel, A. Ferretti, V. Olevano, G.-M. Rignanese
August 14, 2019
FePc adsorption on the moire superstructure of graphene intercalated with a Co layer
G. Avvisati, S. Lisi, P. Gargiani, A. Della Pia, O. De Luca, D. Pacile’, C. Cardoso, D. Varsano, D...
August 14, 2019
Advanced capabilities for materials modelling with QuantumESPRESSO
P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C...
August 14, 2019
Carbon nanotubes as excitonic insulators
D. Varsano, S. Sorella, D. Sangalli, M. Barborini, S. Corni, E. Molinari, M. Rontani
August 14, 2019
A Performance Study of Quantum ESPRESSO’s PWscf Code on Multi-core and GPU Systems
J. Romero, E. Phillips, G. Ruetsch, M. Fatica, F. Spiga, P. Giannozzi
August 14, 2019
Accurate thermal conductivities from optimally short molecular dynamics simulations
L. Ercole, A. Marcolongo, S. Baroni
August 14, 2019
How To Identify Plasmons from the Optical Response of Nanostructures
R. Zhang, L. Bursi, J. D. Cox, Y. Cui, C. M. Krauter, A. Alabastri, A. Manjavacas, A. Calzolari, S...
August 14, 2019
Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis
S. Mohr, M. Masella, L. E. Ratcliff, L. Genovese
August 14, 2019
Graphene-based synthetic antiferromagnets and ferrimagnets
P. Gargiani, R. Cuadrado, H. B. Vasili, M. Pruneda, M. Valvidares
August 14, 2019
Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library
S. Mohr, W. Dawson, M. Wagner, D. Caliste, T. Nakajima, L. Genovese
August 14, 2019
Ab Initio Calculations of Ultrashort Carrier Dynamics in Two-Dimensional Materials: Valley Depolarization in Single-Layer WSe2
A. Molina-Sánchez, D. Sangalli, L. Wirtz, A. Marini