Improvements on non-equilibrium and transport Green function techniques: The next-generation transiesta
Improvements on non-equilibrium and transport Green function techniques: The next-generation transiesta
N. Papior, N. Lorente, T. Frederiksen, A. García, M. Brandbyge
Computer Physics Communications, 2017, 212, pp. 8-24 10.1016/j.cpc.2016.09.022
Tuning the Work Function of Si(100) Surface by Halogen Absorption: A DFT Study
Tuning the Work Function of Si(100) Surface by Halogen Absorption: A DFT Study
M. Bertocchi et al.,
Physica status solidi C , 2017,14, 1700193. 10.1002/pssc.201700193
Ab Initio Calculations of Ultrashort Carrier Dynamics in Two-Dimensional Materials: Valley Depolarization in Single-Layer WSe2
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. 10.1021/acs.nanolett.7b00175
Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library
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. 10.1021/acs.jctc.7b00348
Carrier Multiplication in Silicon Nanocrystals: Theoretical Methodologies and Role of the Passivation
Carrier Multiplication in Silicon Nanocrystals: Theoretical Methodologies and Role of the Passivation
I. Marri, M. Govoni and S. Ossicini
Physics status solidi C, 2017, 14, 1700198. 10.1002/pssc.201700198
Probing optical excitations in chevron-like armchair graphene nanoribbons.
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. Berger, Z. Chen, A. Narita, X. Feng, K. Mullen, R. Biagi, V. De Renzi, D. Prezzi, A. Ruini, A. Ferretti
Nanoscale, 2017, 9, 18326. 10.1039/C7NR06175G
Ab initio electronic transport and thermoelectric properties of solids from full and range-separated hybrid functionals.
Ab initio electronic transport and thermoelectric properties of solids from full and range-separated hybrid functionals.
G. Sansone, A. Ferretti, L. Maschio
Journal of Chemical Physics, 2017, 147, 114101. 10.1063/1.4986398
Optical properties of periodic systems within the current-current response framework: Pitfalls and remedies
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
Physical Review B, 2017, 95 (15). 10.1103/PhysRevB.95.155203
Lamb shift of the Dirac cone of graphene
Lamb shift of the Dirac cone of graphene
P. M. M. C. de Melo, A. Marini
Europhysics Letters, 2017, 116 (4). 10.1209/0295-5075/116/43001
Ab initio study of electron-phonon coupling in rubrene
Ab initio study of electron-phonon coupling in rubrene
P. Ordejon, D. Boskovic, M. Panhans, F. Ortmann.
Physical Review B, 2017, 96, 035202 10.1103/PhysRevB.96.035202