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

Years

These papers are ordered by article influence.

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)
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
Physical Review B (submitted), (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)
Efficient and accurate modeling of electron photoemission in nanostructures with TDDFT
Philipp Wopperer, Umberto De Giovannini, Angel Rubio
European Physical Journal B 90:51, (2017)
Controlling heat and particle currents in nanodevices by quantum observation
Robert Biele, César A. Rodríguez-Rosario, Thomas Frauenheim, Angel Rubio
npj Quantum Materials 2, 38 (2017)
Phonon driven Floquet matter
H.Hübener,U.De Giovannini, A.Rubio
(2017)