Exciton-Phonon Interaction and Relaxation Times from First Principles

H. Chen, D. Sangalli, M. Bernardi

Phys. Rev. Lett. 125, 107401 (2020) DOI: 10.1103/PhysRevLett.125.107401

Self-consistent screening enhances stability of the nonequilibrium excitonic insulator phase

E. Perfetto, A. Marini, G. Stefanucci

Phys. Rev. B 102, 085203 (2020) DOI: 10.1103/PhysRevB.102.085203

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) DOI: 10.1038/s41467-020-17275-5

Halide Pb-Free Double–Perovskites: Ternary vs. Quaternary Stoichiometry

M. Palummo, D. Varsano, E. Berríos, K. Yamashita and G. Giorgi

Energies 13, 3516 (2020) DOI: 10.3390/en13143516

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) DOI: 10.1039/D0TC01322F

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) DOI: 10.1021/acsenergylett.9b02593

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) DOI: 10.1039/D0NR05763K

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) DOI: 10.1063/5.0007045@jcp.2020.ESS2020.issue-1

Observation of an Excitonic Mott Transition through Ultrafast Core-cum-Conduction Photoemission Spectroscopy

M. Dendzik, R. P. Xian, E. Perfetto, D. Sangalli, D. Kutnyakhov, S. Dong, S. Beaulieu, T. Pincelli, F. Pressacco, D. Curcio, S. Y. Agustsson, M. Heber, J. Hauer, W. Wurth, G. Brenner, Y. Acremann, P. Hofmann, M. Wolf, A. Marini, G. Stefanucci, L. Rettig, and R. Ernstorfer

Phys. Rev. Lett. 125, 096401 (2020) DOI: 10.1103/PhysRevLett.125.096401

ELSI — An open infrastructure for electronic structure solvers

V. Wen-zhe Yu, C. Campos, W. Dawson, A. García, V. Havu, B. Hourahine, W. P Huhn, M. Jacquelin, W. Jia, M. Keçeli, R. Laasner, Y. Li, Lin Lin, J. Lu, J. Moussa, J. E Roman, Á. Vázquez-Mayagoitia, C. Yang, V. Blum

Comp. Phys. Comm. Vol, 107459 (2020) DOI: 10.1016/j.cpc.2020.107459

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