2.4k citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- Max Planck SocietyDE178 papers
- Freie Universität BerlinDE80 papers
- Centre National de la Recherche ScientifiqueFR67 papers
- University of the Basque CountryES53 papers
- Technische Universität BerlinDE51 papers
- Goethe University FrankfurtDE42 papers
- Deutsches Elektronen-Synchrotron DESYDE39 papers
- Humboldt-Universität zu BerlinDE37 papers
- Material Physics CenterES36 papers
- Max Planck Institute for the Structure and Dynamics of MatterDE35 papers
- Technical University of MunichDE31 papers
- Lawrence Berkeley National LaboratoryUS30 papers
38 papers · 1 filter
Measuring excitation-energy transfer with a real-time time-dependent density functional theory approach
Dirk Hofmann, Heiko Appel, Massimiliano Di Ventra +1
We investigate the time an electronic excitation travels in a supermolecular setup using a measurement process in an open quantum-system framework. The approach is based on the sto…
Ultrafast tuneable optical delay line based on indirect photonic transitions
Daryl M. Beggs, Isabella H. Rey, Tobias Kampfrath +3
We introduce the concept of an indirect photonic transition and demonstrate its use in a dynamic delay line to alter the group velocity of an optical pulse. Operating on an ultrafa…
Structure of Magnetic Lanthanide Clusters from Far-IR Spectroscopy: Tb (n = 5-9)
John Bowlan, Dan J. Harding, Jeroen Jalink +3
Small lanthanide clusters have interesting magnetic properties, but their structures are unknown. We have identified the structures of small terbium cluster cations Tb (n = 5-9) in…
Ultrafast tilting of the dispersion of a photonic crystal and adiabatic spectral compression of light pulses
Daryl M. Beggs, Thomas F. Krauss, L. Kuipers +1
We demonstrate, by theory and experiment, the ultrafast tilting of the dispersion curve of a photonic-crystal waveguide following the absorption of a femtosecond pump pulse. By sha…
Autocatalytic and cooperatively-stabilized dissociation of water on a stepped platinum surface
Davide Donadio, Luca M. Ghiringhelli, Luigi Delle Site
Water-metal interfaces are ubiquitous and play a key role in many chemical processes, from catalysis to corrosion. Whereas water adlayers on atomically flat transition metal surfac…
Universal Dynamical Steps in the Exact Time-Dependent Exchange-Correlation Potential
Peter Elliott, Johanna I. Fuks, Angel Rubio +1
We show that the exact exchange-correlation potential of time-dependent density-functional theory displays dynamical step structures that have a spatially non-local and time non-lo…
Electrodynamic Response and Stability of Molecular Crystals
Bohdan Schatschneider, Jian-Jie Liang, Anthony M. Reilly +3
We show that electrodynamic dipolar interactions, responsible for long-range fluctuations in matter, play a significant role in the stability of molecular crystals. Density functio…
A Benchmark of GW Methods for Azabenzenes: Is the GW Approximation Good Enough?
Noa Marom, Fabio Caruso, Xinguo Ren +6
Many-body perturbation theory in the GW approximation is a useful method for describing electronic properties associated with charged excitations. A hierarchy of GW methods exists,…
Fundamentals of Time-Resolved Charge-Transfer in Time-Dependent Density Functional Theory
Johanna I. Fuks, Peter Elliott, Angel Rubio +1
We show that as an electron transfers between closed-shell molecular fragments at large separation, the exact correlation potential of time-dependent density functional theory grad…
Interatomic Methods for the Dispersion Energy Derived from the Adiabatic Connection Fluctuation-Dissipation Theorem
Alexandre Tkatchenko, Alberto Ambrosetti, Robert A. DiStasio
Interatomic pairwise methods are currently among the most popular and accurate ways to include dispersion energy in density functional theory (DFT) calculations. However, when appl…
Quantum-state resolved bimolecular collisions of velocity-controlled OH with NO radicals
Moritz Kirste, Xingan Wang, H. Christian Schewe +7
Whereas atom-molecule collisions have been studied with complete quantum state resolution, interactions between two state-selected molecules have proven much harder to probe. Here,…
Engineering ultrafast spin currents and terahertz transients by magnetic heterostructures
T. Kampfrath, M. Battiato, P. Maldonado +9
In spin-based electronics, information is encoded by the spin state of electron bunches. Processing this information requires the controlled transport of spin angular momentum thro…
Bond Breaking and Bond Formation: How Electron Correlation is Captured in Many-Body Perturbation Theory and Density-Functional Theory
Fabio Caruso, Daniel R. Rohr, Maria Hellgren +4
For the paradigmatic case of H2-dissociation we compare state-of-the-art many-body perturbation theory (MBPT) in the GW approximation and density-functional theory (DFT) in the exa…
Implementation of Quantum Logic Gates Using Polar Molecules in Pendular States
Jing Zhu, Sabre Kais, Qi Wei +2
We present a systematic approach to implementation of basic quantum logic gates operating on polar molecules in pendular states as qubits for a quantum computer. A static electric…
Density-functional Theory for f electron Systems: the α-γ Phase Transition in Cerium
Marco Casadei, Xinguo Ren, Patrick Rinke +2
The isostructural α-γ phase transition in cerium is analyzed using density-functional theory with different exchange-correlation functionals, in particular the PBE0 hybrid function…
Gating the charge state of a single molecule by local electric fields
Isabel Fernández-Torrente, Dagmar Kreikemeyer-Lorenzo, Anna Strozecka +2
The electron acceptor molecule TCNQ is found in either of two distinct integer charge states when embedded into a monolayer of a charge transfer-complex on a gold surface. Scanning…
Small scale rotational disorder observed in epitaxial graphene on SiC(0001)
Andrew L. Walter, Aaron Bostwick, Florian Speck +8
Interest in the use of graphene in electronic devices has motivated an explosion in the study of this remarkable material. The simple, linear Dirac cone band structure offers a uni…
Benzene Adsorbed on Metals: Concerted Effect of Covalency and van der Waals Bonding
Wei Liu, Javier Carrasco, Biswajit Santra +3
The adsorption of aromatic molecules on metal surfaces plays a key role in condensed matter physics and functional materials. Depending on the strength of the interaction between t…
Impact of vibrational entropy on the stability of unsolvated peptide helices with increasing length
Mariana Rossi, Volker Blum, Matthias Scheffler
Helices are a key folding motif in protein structure. The question which factors determine helix stability for a given polypeptide or protein is an ongoing challenge. Here we use v…
Alternating-Gradient Focusing of the Benzonitrile-Argon Van der Waals Complex
Stephan Putzke, Frank Filsinger, Jochen Küpper +1
We report on the focusing and guiding of the van der Waals complex formed between benzonitrile molecules (CHCN) and argon atoms in a cold molecular beam using an ac electri…
Ab-initio angle and energy resolved photoelectron spectroscopy with time-dependent density-functional theory
U. De Giovannini, D. Varsano, M. A. L. Marques +3
We present a time-dependent density-functional method able to describe the photoelectron spectrum of atoms and molecules when excited by laser pulses. This computationally feasible…
Traveling and pinned fronts in bistable reaction-diffusion systems on network
Nikos E. Kouvaris, Hiroshi Kori, Alexander S. Mikhailov
Traveling fronts and stationary localized patterns in bistable reaction-diffusion systems have been broadly studied for classical continuous media and regular lattices. Analogs of…
Coarse-Grain Model for Lipid Bilayer Self-Assembly and Dynamics: Multiparticle Collision Description of the Solvent
Mu-Jie Huang, Raymond Kapral, Alexander S. Mikhailov +1
A mesoscopic coarse-grain model for computationally-efficient simulations of biomembranes is presented. It combines molecular dynamics simulations for the lipids, modeled as elasti…
Traveling wave deceleration of heavy polar molecules in low-field seeking states
N. E. Bulleid, R. J. Hendricks, E. A. Hinds +4
We demonstrate the deceleration of heavy polar molecules in low-field seeking states by combining a cryogenic source and a travelling-wave Stark decelerator. The cryogenic source p…