Exciton-Phonon Interaction and Relaxation Times from First Principles
Exciton-Phonon Interaction and Relaxation Times from First Principles
H. Chen, D. Sangalli, M. Bernardi
Phys. Rev. Lett. 125, 107401 (2020) 10.1103/PhysRevLett.125.107401
Self-consistent screening enhances stability of the nonequilibrium excitonic insulator phase
Self-consistent screening enhances stability of the nonequilibrium excitonic insulator phase
E. Perfetto, A. Marini, G. Stefanucci
Phys. Rev. B 102, 085203 (2020) 10.1103/PhysRevB.102.085203
Halide Pb-Free Double–Perovskites: Ternary vs. Quaternary Stoichiometry
Halide Pb-Free Double–Perovskites: Ternary vs. Quaternary Stoichiometry
M. Palummo, D. Varsano, E. Berríos, K. Yamashita and G. Giorgi
Energies 13, 3516 (2020) 10.3390/en13143516
Magneto-optical response of chromium trihalide monolayers: chemical trends
Magneto-optical response of chromium trihalide monolayers: chemical trends
A. Molina-Sánchez, G. Catarina, D. Sangalli, and J. Fernández-Rossier
J. Mater. Chem. C, 2020,8, 8856-8863 (2020) 10.1039/D0TC01322F
Optical Properties of Lead-Free Double Perovskites by Ab Initio Excited-State Methods
Optical Properties of Lead-Free Double Perovskites by Ab Initio Excited-State Methods
M. Palummo, E. Berrios, D. Varsano, and G. Giorgi
ACS Energy Lett. 2020, 5, 2, 457–463 (2020) 10.1021/acsenergylett.9b02593
Heat and charge transport in H2O at ice-giant conditions from ab initio MD simulations
Heat and charge transport in H2O at ice-giant conditions from ab initio MD simulations
F. Grasselli, L. Stixrude, and S. Baroni
Nat Commun 11, 3605 (2020) 10.1038/s41467-020-17275-5
Surface chemistry effects on work function, ionization potential and electronic affinity of Si(100), Ge(100) surfaces and SiGe heterostructures
Surface chemistry effects on work function, ionization potential and electronic affinity of Si(100), Ge(100) surfaces and SiGe heterostructures
I. Marri, M. Amato, M. Bertocchi, A. Ferretti, D. Varsano and S. Ossicini
Phys. Chem. Chem. Phys. 22, 25593-25605 (2020) 10.1039/D0CP04013D
CP2K: An electronic structure and molecular dynamics software package – Quickstep: Efficient and accurate electronic structure calculations
CP2K: An electronic structure and molecular dynamics software package – 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. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M. Hossein Bani-Hashemian, V. Weber, U. Borštnik, M. Taillefumier, A.S. Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, M. Lass, I. Bethune, C.J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, and J. Hutter
J. Chem. Phys. 152, 194103 (2020) 10.1063/5.0007045@jcp.2020.ESS2020.issue-1
Vibrational signature of the graphene nanoribbon edge structure from high-resolution electron energy-loss spectroscopy
Vibrational signature of the graphene nanoribbon edge structure from high-resolution electron energy-loss spectroscopy
N. Cavani, M. De Corato, A. Ruini, D. Prezzi, E. Molinari, A. Lodi Rizzini, A. Rosi, R. Biagi, V. Corradini, X.-Y. Wang, X. Feng, A. Narita, K. Muellen, and V. De Renzi
Nanoscale 12, 19681-19688 (2020) 10.1039/D0NR05763K
The CECAM electronic structure library and the modular software development paradigm
The CECAM electronic structure library and the modular software development paradigm
M. J. T. Oliveira, N. Papior, Y. Pouillon, V. Blum, E. Artacho, D. Caliste, F. Corsetti, S. de Gironcoli, A. M. Elena, A. Garcia, V. M. Garcia-Suarez, L. Genovese, W. P. Huhn, G. Huhs, S. Kokott, E. Kucukbenli, A. H. Larsen, A. Lazzaro, I. V. Lebedeva, Y. Li, D. Lopez-Duran, P. Lopez-Tarifa, M. Luders, M. A. L. Marques, J. Minar, S. Mohr, A. A. Mostofi, A. O’Cais, M. C. Payne, T. Ruh, D. G. A. Smith, J. M. Soler, D. A. Strubbe, N. Tancogne-Dejean, D. Tildesley, M. Torrent, and V. Wen-zhe Yu
J. Chem. Phys. 153, 024117 (2020) 10.1063/5.0012901