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. Prezzi, A. Ferretti, M.G. Betti

J. Phys. Chem. C, 2017, 121 (3), 1639-1647. DOI:10.1021/acs.jpcc.6b09875

Advanced capabilities for materials modelling with QuantumESPRESSO

P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli,P. Delugas, R. A. DiStasio Jr, A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H-Y Ko, A. Kokalj,E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H-V. Nguyen,A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P.

J. Physics: Condensed Matter, 2017, 29 (46), 465901-465931. DOI 10.1088/1361-648X/aa8f79

Carbon nanotubes as excitonic insulators

D. Varsano, S. Sorella, D. Sangalli, M. Barborini, S. Corni, E. Molinari, M. Rontani

Nature Communications, 2017, 8 1461. DOI:10.1038/s41467-017-01660-8

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

In: High Performance Computing Systems. Performance Modeling, Benchmarking, and Simulation. PMBS 2017. Lecture Notes in Computer Science, 2017, 10724. DOI:10.1007/978-3-319-72971-8_4

Accurate thermal conductivities from optimally short molecular dynamics simulations

L. Ercole, A. Marcolongo, S. Baroni

Scientific Reports, 2017, 7, 15835, DOI:10.1038/s41598-017-15843-2

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. Corni, E. Molinari, E. A. Carter, F. J. García de Abajo, H. Zhang,  P. Nordlander

ACS Nano, 2017, 11 (7), pp 7321–7335. DOI: 10.1021/acsnano.7b03421

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

Journal of Chemical Theory and Computation, 2017, 13 (9), pp 4079–4088. DOI: 10.1021/acs.jctc.7b00291

Graphene-based synthetic antiferromagnets and ferrimagnets

P. Gargiani, R. Cuadrado, H. B. Vasili, M. Pruneda, M. Valvidares

Nature Communications, 2017, 8, 699. DOI: 10.1038/s41467-017-00825-9

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

Journal of Chemical Theory and Computation, 2017, 13 (10), pp 4684–4698. DOI: 10.1021/acs.jctc.7b00348

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

Nano Letters, 2017, 17 (8), pp 4549–4555. DOI: 10.1021/acs.nanolett.7b00175

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