Publications: The Novel Materials Discovery Laboratory (NoMaD) (H2020-EINFRA-5-2015, Centers of Excellence for Computing applications)


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These papers are ordered by article influence.

First-principles simulations for attosecond photoelectron spectroscopy based on time-dependent density functional theory
Shunsuke A. Sato, Hannes Húbener, Angel Rubio, Umberto De Giovannini
European Physical Journal B 91: 126 (2018)
Light-Matter Interactions via the Exact Factorization Approach
Norah M. Hoffmann,Heiko Appel,Angel Rubio, Neepa T. Maitra
European Physical Journal B 91: 180 (2018)
Benchmarking Nonequilibrium Green’s Functions against Configuration Interaction for time-dependent Auger decay processes
F. Covito, E. Perfetto, A. Rubio, G. Stefanucci
European Physical Journal B 91: 216 (2018)
Ab-initio Optimized Effective Potentials for Real Molecules in Optical Cavities: Photon Contributions to the Molecular Ground state
Johannes Flick,Christian Schäfer,Michael Ruggenthaler,Heiko Appel, Angel Rubio
ACS Photonics 5, 992 - 1005 (2018)
Cavity quantum-electrodynamical polaritonically enhanced superconductivity
M. A. Sentef,M. Ruggenthaler, A. Rubio
Science Advances 4 (11), eaau6969 (2018)
Ab initio simulation of attosecond transient absorption spectroscopy in two-dimensional materials
Shunsuke A. Sato, Hannes Hübener, Umberto De Giovannini, Angel Rubio
Appl. Sci. 2018, 8(10), 1777 (2018)
Optical Excitations of Chlorophyll a and Chlorophyll b Monomers and Dimers
María Rosa Preciado-Rivas, Duncan John Mowbray, Ask Hjorth Larsen, Bruce Forbes Milne
Journal Of Chemical Theory And Computation (submitted), (2017)
Cavity Born-Oppenheimer Approximation for Correlated Electron-Nuclear-Photon Systems
Johannes Flick,Heiko Appel,Michael Ruggenthaler,, Angel Rubio
Journal Of Chemical Theory And Computation 13 (4), 1616 - 1625 (2017)
A first principles TDDFT framework for spin and time-resolved ARPES in periodic systems
Umberto De Giovannini, Hannes Hübener, Angel Rubio
Journal Of Chemical Theory And Computation 13 (1), 265 - 273 (2017)
Anomalous Anisotropic Exciton Temperature Dependence in Rutile TiO2
Edoardo Baldini,Adriel Dominguez,Letizia Chiodo,Evgeniia Sheveleva,Meghdad Yazdi-Rizi,Christian Bernhard,Angel Rubio, Majed Chergui
Physical Review B 96 , 041204(R) (2017)
Self-consistent DFT+U method for real-space time-dependent density functional theory calculations
Nicolas Tancogne-Dejean,Micael J. T. Oliveira, Angel Rubio
Physical Review B 96, 245133 (2017)
Electronic band gaps of confined linear carbon chains ranging from polyyne to carbyne
Lei Shi, Philip Rohringer, Marius Wanko, Angel Rubio, Sören Waßerroth, Stephanie Reich, Sofie Cambré, Wim Wenseleers, Paola Ayala, Thomas Pichler
Physical Review B 1, 075601 (2017)
A TDDFT-based study on the proton-DNA collision
R.Seraide,M.A.Bernal,G.Brunetto,U.De Giovannini, A.Rubio
Journal Of Physical Chemistry B 121 (30), 7276 - 7283 (2017)
The atomic simulation environment—a Python library for working with atoms
Ask Hjorth Larsen, Jens Jørgen Mortensen, Jakob Blomqvist, Ivano E Castelli, Rune Christensen, Marcin Dułak, Jesper Friis, Michael N Groves, Bjørk Hammer, Cory Hargus, Eric D Hermes, Paul C Jennings, Peter Bjerre Jensen, James Kermode, John R Kitchin, Esben Leonhard Kolsbjerg, Joseph Kubal, Kristen Kaasbjerg, Steen Lysgaard, Jón Bergmann Maronsson, Tristan Maxson, Thomas Olsen, Lars Pastewka, Andrew Peterson, Carsten Rostgaard, Jakob Schiøtz, Ole Schütt, Mikkel Strange, Kristian S Thygesen, Tejs Vegge, Lasse Vilhelmsen, Michael Walter, Zhenhua Zeng, Karsten W Jacobsen
Journal Of Physics-Condensed Matter 29, 273002 (2017)
libvdwxc: a library for exchange–correlation functionals in the vdW-DF family
Ask Hjorth Larsen, Mikael Kuisma, Joakim Löfgren, Yann Pouillon, Paul Erhart, Per Hyldgaard
Modelling And Simulation In Materials Science And Engineering 25, 065004 (2017)