Publications (157)
Single-atom control of the optoelectronic response in sub-nanometric cavities
Pablo Garcia-Gonzalez, Alejandro Varas, F. J. Garcia-Vidal +1
Phonon-Driven Selective Modulation of Exciton Oscillator Strengths in Anatase TiO2 Nanoparticles
Edoardo Baldini, Tania Palmieri, Adriel Dominguez +3
Local-field effects on the plasmon dispersion of two-dimensional transition metal dichalcogenides
Pierluigi Cudazzo, Matteo Gatti, Angel Rubio
Stable two-dimensional dumbbell stanene: a quantum spin Hall insulator
Peizhe Tang, Pengcheng Chen, Wendong Cao +7
Quasiparticle bandstructure effects on the {\it d} hole lifetimes of copper within the GW approximation
Andrea Marini, Rodolfo Del Sole, Angel Rubio +1
Charge-transfer in time-dependent density-functional theory via spin-symmetry-breaking
Johanna I. Fuks, Angel Rubio, Neepa T. Maitra
Stark Ionization of Atoms and Molecules within Density Functional Resonance Theory
Ask Hjorth Larsen, Umberto De Giovannini, Daniel Lee Whitenack +2
Visualizing topological edge states of single and double bilayer Bi supported on multibilayer Bi(111) films
Lang Peng, Jing-Jing Xian, Peizhe Tang +4
Creating stable Floquet-Weyl semimetals by laser-driving of 3D Dirac materials
Hannes Hübener, Michael A. Sentef, Umberto de Giovannini +2
Cavity quantum-electrodynamical polaritonically enhanced electron-phonon coupling and its influence on superconductivity
Michael A. Sentef, Michael Ruggenthaler, Angel Rubio
Stable Dirac semi-metal in the allotrope of IV elements
Wendong Cao, Peizhe Tang, Shou-Cheng Zhang +2
Theoretical Study of One-dimensional Chains of Metal Atoms in Nanotubes
Angel Rubio, Yoshiyuki Miyamoto, X. Blase +2
Time dependent transport phenomena
Gianluca Stefanucci, Stefan Kurth, E. K. U. Gross +1
Non-adiabatic and time-resolved photoelectron spectroscopy for molecular systems
Johannes Flick, Heiko Appel, Angel Rubio
Site-selective conductance of sidewall functionalized carbon nanotubes
Juan Maria Garcia-Lastra, Kristian S. Thygesen, Mikkel Strange +1
Orbitals from local RDMFT: Are they Kohn-Sham or Natural Orbitals?
Iris Theophilou, Nektarios N. Lathiotakis, Nikitas I. Gidopoulos +2
Assessment of Dressed Time-Dependent Density-Functional Theory for the Low-Lying Valence States of 28 Organic Chromophores
Miquel Huix-Rotllant, Andrei Ipatov, Angel Rubio +1
Silicite: the layered allotrope of silicon
Seymur Cahangirov, V. Ongun Ozcelik, Angel Rubio +1
Optimized Effective Potential for Quantum Electrodynamical Time-Dependent Density Functional Theory
Camilla Pellegrini, Johannes Flick, Ilya V. Tokatly +2
Excitons in boron nitride nanotubes: dimensionality effects
Ludger Wirtz, Andrea Marini, Angel Rubio
Atoms and Molecules in Cavities: From Weak to Strong Coupling in QED Chemistry
Johannes Flick, Michael Ruggenthaler, Heiko Appel +1
Efficient Gate-tunable light-emitting device made of defective boron nitride nanotubes: from ultraviolet to the visible
Claudio Attaccalite, Ludger Wirtz, Andrea Marini +1
Identification of structural motifs as tunneling two-level systems in amorphous alumina at low temperatures
Alejandro Pérez Paz, Irina V. Lebedeva, Ilya V. Tokatly +1
Ellipticity dependence of high-harmonic generation in solids: unraveling the interplay between intraband and interband dynamics
Nicolas Tancogne-Dejean, Oliver D. Mücke, Franz X. Kärtner +1
Time-Dependent Density-Functional Theory of Strong-Field Ionization of Atoms under Soft X-Rays
Alison Crawford-Uranga, Umberto De Giovannini, Esa Räsänen +8
Orbital magneto-optical response of periodic insulators from first principles
Irina V. Lebedeva, David A. Strubbe, Ilya V. Tokatly +1
Polyyne Electronic and Vibrational Properties under Environmental Interactions
M. Wanko, Seymur Cahangirov, Lei Shi +6
Capturing Vacuum Fluctuations and Photon Correlations in Cavity Quantum Electrodynamics with Multi-Trajectory Ehrenfest Dynamics
Norah M. Hoffmann, Christian Schäfer, Angel Rubio +2
Ab-initio non-relativistic quantum electrodynamics: Bridging quantum chemistry and quantum optics from weak to strong coupling
Christian Schäfer, Michael Ruggenthaler, Angel Rubio
A first principles TDDFT framework for spin and time-resolved ARPES in periodic systems
Umberto De Giovannini, Hannes Hübener, Angel Rubio
Density-Functional Theory of the nonlinear optical susceptibility: application to cubic semiconductors
Andrea Dal Corso, Francesco Mauri, Angel Rubio
Gold and Methane: A Noble Combination for Delicate Oxidation
Duncan J. Mowbray, Annapaola Migani, Guido Walther +2
Backscattering in carbon nanotubes : role of quantum interference effects
Stephan Roche, Francois Triozon, Angel Rubio
Taming singularities of the diagrammatic many-body perturbation theory
Yaroslav Pavlyukh, Jamal Berakdar, Angel Rubio
Cluster-surface and cluster-cluster interactions: Ab initio calculations and modeling of van der Waals forces
Silvana Botti, Alberto Castro, Xavier Andrade +2
Ultrafast modification of Hubbard $U$ in a strongly correlated material: ab initio high-harmonic generation in NiO
Nicolas Tancogne-Dejean, Michael A. Sentef, Angel Rubio
Unified description of ground and excited states of finite systems: the self-consistent GW approach
Fabio Caruso, Patrick Rinke, Xinguo Ren +2
Quasiparticle level alignment for photocatalytic interfaces
Annapaoala Migani, Duncan J. Mowbray, Jin Zhao +2
Optical absorption and electron energy loss spectra of carbon and boron nitride nanotubes: a first principles approach
A. G. Marinopoulos, Ludger Wirtz, Andrea Marini +3
Time and energy-resolved two photon-photoemission of the Cu(100) and Cu(111) metal surfaces
Daniele Varsano, M. A. L. Marques, Angel Rubio
A real-space, rela-time method for the dielectric function
G. F. Bertsch, J. -I. Iwata, Angel Rubio +1
Electron-energy-loss and time-dependent density functional theory study on the plasmon dispersion in 2H-NbS2
Pierluigi Cudazzo, Eric Müller, Carsten Habenicht +5
Density-matrix embedding theory study of the one-dimensional Hubbard-Holstein model
Teresa E. Reinhard, Uliana Mordovina, Claudius Hubig +5
Impact of the electronic band structure in high-harmonic generation spectra of solids
Nicolas Tancogne-Dejean, Oliver D. Mücke, Franz X. Kärtner +1
Anomalous Anisotropic Exciton Temperature Dependence in Rutile TiO2
Edoardo Baldini, Adriel Dominguez, Letizia Chiodo +5
Electronic properties of molecular solids: the peculiar case of solid Picene
Friedrich Roth, Matteo Gatti, Pierluigi Cudazzo +5
A modified Ehrenfest formalism for efficient large-scale ab initio molecular dynamics
Xavier Andrade, Alberto Castro, David Zueco +4
Renormalization of Molecular Quasiparticle Levels at Metal-Molecule Interfaces: Trends Across Binding Regimes
Kristian S. Thygesen, Angel Rubio
First-principles simulations for attosecond photoelectron spectroscopy based on time-dependent density functional theory
Shunsuke A. Sato, Hannes Hübener, Angel Rubio +1
Monitoring in real time the photon-dressing and undressing of quasiparticles from first principles time-resolved photoelectron spectroscopy
Umberto De Giovannini, Hannes Hübener, Angel Rubio
On the use of Neumann's principle for the calculation of the polarizability tensor of nanostructures
Micael J. T. Oliveira, Alberto Castro, Miguel A. L. Marques +1
Light-Matter Interactions via the Exact Factorization Approach
Norah M. Hoffmann, Heiko Appel, Angel Rubio +1
PFO-BPy Solubilizers for SWNTs: Modelling of Polymers from Oligomers
Livia N. Glanzmann, Duncan J. Mowbray, Angel Rubio
Enhanced thermoelectric properties in hybrid graphene-boron nitride nanoribbons
Kaike Yang, Yuanping Chen, Roberto D'Agosta +3
Fundamentals of Time-Resolved Charge-Transfer in Time-Dependent Density Functional Theory
Johanna I. Fuks, Peter Elliott, Angel Rubio +1
Kohn-Sham Approach to Quantum Electrodynamical Density Functional Theory: Exact Time-Dependent Effective Potentials in Real Space
Johannes Flick, Michael Ruggenthaler, Heiko Appel +1
Self-Consistent Density-Functional Embedding: a Novel Approach for Density-Functional Approximations
Uliana Mordovina, Teresa E. Reinhard, Iris Theophilou +2
Non-locally sensing the magnetic states of nanoscale antiferromagnets with an atomic spin sensor
Shichao Yan, Luigi Malavolti, Jacob A. J. Burgess +3
A time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities
Xavier Andrade, Silvana Botti, Miguel A. L. Marques +1
Density-functional Theory for f electron Systems: the α-γ Phase Transition in Cerium
Marco Casadei, Xinguo Ren, Patrick Rinke +2
Raman spectra of BN-nanotubes: Ab-initio and bond-polarizability model calculations
Ludger Wirtz, Michele Lazzeri, Francesco Mauri +1
Optical saturation driven by exciton confinement in molecular-chains: a TDDFT study
Daniele Varsano, Andrea Marini, Angel Rubio
Anomalous Quasiparticle Lifetime in Graphite: Band Structure Effects
Catalin D. Spataru, Miguel A. Cazalilla, Angel Rubio +3
Electronic conduction in multi-walled carbon nanotubes: Role of intershell coupling and incommensurability
Stephan Roche, François Triozon, Angel Rubio +1
Instantaneous band gap collapse in photoexcited monoclinic VO$_2$ due to photocarrier doping
Daniel Wegkamp, Marc Herzog, Lede Xian +8
Polarization-state-resolved high-harmonic spectroscopy of solids
Nicolai Klemke, Nicolas Tancogne-Dejean, Giulio M. Rossi +6
Simulating pump-probe photo-electron and absorption spectroscopy on the attosecond time-scale with time-dependent density-functional theory
Umberto De Giovannini, Gustavo Brunetto, Alberto Castro +2
Coupled forward-backward trajectory approach for non-equilibrium electron-ion dynamics
Shunsuke A. Sato, Aaron Kelly, Angel Rubio
Sodium: a charge-transfer insulator at high pressures
Matteo Gatti, Ilya V. Tokatly, Angel Rubio
Carbon nanotubes as heat dissipaters in microelectronics
Alejandro Pérez Paz, Juan MarÃa GarcÃa-Lastra, Troels Markussen +2
Challenges in Truncating the Hierarchy of Time-Dependent Reduced Density Matrices Equations: Open Problems
Ali Akbari, Mohammad Javad Hashemi, Risto M. Nieminen +2
Comparision of direct and Fourier space techniques in time-dependent density functional theory
G. F. Bertsch, Angel Rubio, K. Yabana
Photoinduced Absorption within Single-Walled Carbon Nanotube Systems
Livia Noëmi Glanzmann, Duncan John Mowbray, Diana Gisell Figueroa del Valle +3
A Mechanism for Cutting Carbon Nanotubes with a Scanning Tunneling Microscope
Angel Rubio, S. Peter Apell, Liesbeth C. Venema +1
Propagators for the time-dependent Kohn-Sham equations: multistep, Runge-Kutta, exponential Runge-Kutta, and commutator free Magnus methods
Adrián Gómez Pueyo, Miguel A. L. Marques, Angel Rubio +1
Exciton Control in a Room-Temperature Bulk Semiconductor with Coherent Strain Pulses
Edoardo Baldini, Adriel Dominguez, Tania Palmieri +4
On the Combination of TDDFT with Molecular Dynamics: New Developments
J. L. Alonso, Alberto Castro, Pablo Echenique +1
Multiple orbital effects in laser-induced electron diffraction of aligned molecules
Faruk KreÄiniÄ, Philipp Wopperer, Biagio Frusteri +6
Systematic construction of density functionals based on matrix product state computations
Michael Lubasch, Johanna I. Fuks, Heiko Appel +3
Unraveling materials Berry curvature and Chern-Simons numbers from real-time evolution of Bloch states
Dongbin Shin, Shunsuke A. Sato, Hannes Hübener +4
Quantum Electrodynamical Density-Functional Theory: Bridging Quantum Optics and Electronic-Structure Theory
Michael Ruggenthaler, Johannes Flick, Camilla Pellegrini +3
Nonuniversality of the dispersion interaction: analytic benchmarks for van der Waals energy functionals
John F. Dobson, Angel Rubio
Nonadiabatic \textit{ab initio} Quantum Dynamics without Potential Energy Surfaces
Guillermo Albareda, Aaron Kelly, Angel Rubio
Doped graphene as tunable electron-phonon coupling material
Claudio Attaccalite, Ludger Wirtz, Michele Lazzeri +2
First-Principle Description of Correlation Effects in Layered Materials
Andrea Marini, P. GarcÃa-González, Angel Rubio
Square selenene and tellurene: novel group VI elemental 2D semi-Dirac materials and topological insulators
Lede Xian, Alejandro Pérez Paz, Elisabeth Bianco +2
Disentangling Vacancy Oxidation on Metallicity-Sorted Carbon Nanotubes
Duncan J. Mowbray, Alejandro Pérez Paz, Georgina Ruiz-Soria +9
Band structure of boron doped carbon nanotubes
Ludger Wirtz, Angel Rubio
Ab-initio Optimized Effective Potentials for Real Molecules in Optical Cavities: Photon Contributions to the Molecular Ground state
Johannes Flick, Christian Schäfer, Michael Ruggenthaler +2
Light-matter interaction in the long-wavelength limit: no ground-state without dipole self-energy
Vasil Rokaj, Davis M. Welakuh, Michael Ruggenthaler +1
Level alignment of a prototypical photocatalytic system: Methanol on TiO2(110)
Annapaola Migani, Duncan J. Mowbray, Amilcare Iacomino +3
The atomic structure of the $\sqrt{3} \times \sqrt{3}$ phase of silicene on Ag(111)
Seymur Cahangirov, Veli Ongun Ãzçelik, Lede Xian +5
Assessment of exchange-correlation functionals for the calculation of dynamical properties of small clusters in TDDFT
M. A. L. Marques, Alberto Castro, Angel Rubio
Förster-induced energy transfer in functionalized graphene
Ermin Malic, Heiko Appel, Oliver T. Hofmann +1
Conserving GW scheme for nonequilibrium quantum transport in molecular contacts
Kristian S. Thygesen, Angel Rubio
Excitonic effects in solids described by time-dependent density functional theory
Lucia Reining, Valerio Olevano, Angel Rubio +1
Cavity control of Excitons in two dimensional Materials
Simone Latini, Enrico Ronca, Umberto de Giovannini +2
Modeling electron dynamics coupled to continuum states in finite volumes
Umberto De Giovannini, Ask Hjorth Larsen, Angel Rubio
Conduction mechanism and magnetotransport in multi-walled carbon nanotubes
Stephan Roche, Francois Triozon, Angel Rubio +1
Efficient formalism for large scale ab initio molecular dynamics based on time-dependent density functional theory
J. L. Alonso, Xavier Andrade, Pablo Echenique +3