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
8 papers · 2 filters
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…
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,…
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…
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…
Decelerating molecules with microwave fields
Simon Merz, Nicolas Vanhaecke, Wolfgang Jäger +2
We here report on the experimental realization of a microwave decelerator for neutral polar molecules, suitable for decelerating and focusing molecules in high-field-seeking states…
Making the best of mixed-field orientation of polar molecules: A recipe for achieving adiabatic dynamics in an electrostatic field combined with laser pulses
Jens H. Nielsen, Henrik Stapelfeldt, Jochen Küpper +3
We have experimentally and theoretically investigated the mixed-field orientation of rotational-state-selected OCS molecules and we achieve strong degrees of alignment and orientat…