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
August 14, 2019
Ab initio electronic transport and thermoelectric properties of solids from full and range-separated hybrid functionals.
G. Sansone, A. Ferretti, L. Maschio
August 14, 2019
Addressing the Environment Electrostatic Effect on Ballistic Electron Transport in Large Systems: A QM/MM-NEGF Approach
G.T. Feliciano, C.Sanz-Navarro, M.D. Coutinho-Neto, P. Ordejon, R.H. Scheicher, A.R. Rocha
August 14, 2019
Probing optical excitations in chevron-like armchair graphene nanoribbons.
R. Denk, A. Lodi-Rizzini, S. Wang, M. Hohage, P. Zeppenfeld, J. Cai, R. Fasel, P. Ruffieux, R...
August 14, 2019
Carrier Multiplication in Silicon Nanocrystals: Theoretical Methodologies and Role of the Passivation
I. Marri, M. Govoni and S. Ossicini
August 14, 2019
Tuning the Work Function of Si(100) Surface by Halogen Absorption: A DFT Study
M. Bertocchi et al.,
August 14, 2019
Improvements on non-equilibrium and transport Green function techniques: The next-generation transiesta
N. Papior, N. Lorente, T. Frederiksen, A. García, M. Brandbyge
August 14, 2019
Unconventional Current Scaling and Edge Effects for Charge Transport through Molecular Clusters
V. Obersteiner, G. Huhs, N. Papior, E. Zojer
August 14, 2019
Lattice dynamics and thermophysical properties of h.c.p. Re and Tc from the quasi‐harmonic approximation
M. Palumbo, A. Dal Corso
August 14, 2019
Optical properties of periodic systems within the current-current response framework: Pitfalls and remedies
D. Sangalli, J. A. Berger, C. Attaccalite, M. Grüning, P. Romaniello
August 14, 2019
Molecular junctions and molecular motors: Including Coulomb repulsion in electronic friction using nonequilibrium Green’s functions
M. Hopjan, G. Stefanucci, E. Perfetto, C. Verdozzi