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
23 papers · 1 filter
Switching Dynamics in Reaction Networks Induced by Molecular Discreteness
Yuichi Togashi, Kunihiko Kaneko
To study the fluctuations and dynamics in chemical reaction processes, stochastic differential equations based on the rate equation involving chemical concentrations are often adop…
Optical pumping of trapped neutral molecules by blackbody radiation
Steven Hoekstra, Joop J. Gilijamse, Boris Sartakov +4
Optical pumping by blackbody radiation is a feature shared by all polar molecules and fundamentally limits the time that these molecules can be kept in a single quantum state in a…
Quasiparticle Corrections to the Electronic Properties of Anion Vacancies at GaAs(110) and InP(110)
Magnus Hedström, Arno Schindlmayr, Günther Schwarz +1
We propose a new method for calculating optical defect levels and thermodynamic charge-transition levels of point defects in semiconductors, which includes quasiparticle correction…
Exact-exchange based quasiparticle energy calculations for the band gap, effective masses and deformation potentials of ScN
Abdallah Qteish, Patrick Rinke, Matthias Scheffler +1
The band gaps, longitudinal and transverse effective masses, and deformation potentials of ScN in the rock-salt structure have been calculated employing G0W0-quasiparticle calculat…
Front explosion in a periodically forced surface reaction
Jörn Davidsen, Alexander Mikhailov, Raymond Kapral
Resonantly-forced oscillatory reaction-diffusion systems can exhibit fronts with complicated interfacial structure separating phase-locked homogeneous states. For values of the for…
Interrelation of structural and electronic properties of InGaN/GaN quantum dots using an eight-band k.p model
Momme Winkelnkemper, Andrei Schliwa, Dieter Bimberg
We present an eight-band k.p model for the calculation of the electronic structure of wurtzite semiconductor quantum dots (QDs) and its application to indium gallium nitride (InGaN…
V2O3(0001) on Au(111) and W(110): Metal to Insulator Transition Induced by Surface Termination
Anne-Claire Dupuis
Thin films of V2O3 have been grown on Au(111) and W(110). It is possible to prepare two different surface terminations: the first one is vanadium terminated whereas the second one…
Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory
Patrick Rinke, Abdallah Qteish, Momme Winkelnkemper +3
We have studied the electronic structure of InN and GaN employing G0W0 calculations based on exact-exchange density-functional theory. For InN our approach predicts a gap of 0.7 eV…
Coulomb parameters and photoemission for the molecular metal TTF-TCNQ
Laura Cano-Cortés, Andreas Dolfen, Jaime Merino +4
We employ density-functional theory to calculate realistic parameters for an extended Hubbard model of the molecular metal TTF-TCNQ. Considering both intra- and intermolecular scre…
Spectroscopy of free radicals and radical containing entrance-channel complexes in superfluid helium nano-droplets
Jochen Küpper, Jeremy M. Merritt
The spectroscopy of free radicals and radical containing entrance-channel complexes embedded in superfluid helium nano-droplets is reviewed. The collection of dopants inside indivi…
First-principles statistical mechanics study of the stability of a sub-nanometer thin surface oxide in reactive environments: CO oxidation at Pd(100)
Jutta Rogal, Karsten Reuter, Matthias Scheffler
We employ a multiscale modeling approach to study the surface structure and composition of a Pd(100) model catalyst in reactive environments. Under gas phase conditions representat…
Strong Effects of Network Architecture in the Entrainment of Coupled Oscillator Systems
Hiroshi Kori, Alexander S. Mikhailov
Entrainment of randomly coupled oscillator networks by periodic external forcing applied to a subset of elements is numerically and analytically investigated. For a large class of…
Dielectric anisotropy in the GW space-time method
Christoph Freysoldt, Philipp Eggert, Patrick Rinke +3
Excited-state calculations, notably for quasiparticle band structures, are nowadays routinely performed within the GW approximation for the electronic self-energy. Nevertheless, ce…
Density-functional theory investigation of oxygen adsorption at Pd(11N)(N=3,5,7) vicinal surfaces
Yongsheng Zhang, Jutta Rogal, Karsten Reuter
We present a density-functional theory study addressing the on-surface adsorption of oxygen at the Pd(11N) (N =3,5,7) vicinal surfaces, which exhibit (111) steps and (100) terraces…
Performance of one-body reduced density matrix functionals for the homogeneous electron gas
N. N. Lathiotakis, N. Helbig, E. K. U. Gross
The subject of this study is the exchange-correlation-energy functional of reduced density matrix functional theory. Approximations of this functional are tested by applying them t…
Non-Adiabatic Potential-Energy Surfaces by Constrained Density-Functional Theory
Joerg Behler, Bernard Delley, Karsten Reuter +1
Non-adiabatic effects play an important role in many chemical processes. In order to study the underlying non-adiabatic potential-energy surfaces (PESs), we present a locally-const…
Magnetic trapping of buffer-gas cooled chromium atoms and prospects for the extension to paramagnetic molecules
Joost M. Bakker, Michael Stoll, Dennis R. Weise +3
We report the successful buffer-gas cooling and magnetic trapping of chromium atoms with densities exceeding atoms per cm at a temperature of 350 mK for the trapped…
Alternating Gradient Focusing and Deceleration of Polar Molecules
Hendrick L. Bethlem, M. R. Tarbutt, Jochen Küpper +4
Beams of polar molecules can be focused using an array of electrostatic lenses in alternating gradient (AG) configuration. They can also be accelerated or decelerated by applying a…
Decentralised control of material or traffic flows in networks using phase-synchronisation
Stefan Lämmer, Hiroshi Kori, Karsten Peters +1
We present a self-organising, decentralised control method for material flows in networks. The concept applies to networks where time sharing mechanisms between conflicting flows i…
Theoretical light curves for deflagration models of Type Ia supernova
S. I. Blinnikov, F. K. Roepke, E. I. Sorokina +5
We present synthetic bolometric and broad-band UBVRI light curves of SNe Ia, for four selected 3-D deflagration models of thermonuclear supernovae. The light curves are computed wi…
Optimizing the Stark-decelerator beamline for the trapping of cold molecules using evolutionary strategies
Joop J. Gilijamse, Jochen Küpper, Steven Hoekstra +3
We demonstrate feedback control optimization for the Stark deceleration and trapping of neutral polar molecules using evolutionary strategies. In a Stark-decelerator beamline pulse…
A versatile electrostatic trap
Jacqueline van Veldhoven, Hendrick L. Bethlem, Melanie Schnell +1
A four electrode electrostatic trap geometry is demonstrated that can be used to combine a dipole, quadrupole and hexapole field. A cold packet of 15ND3 molecules is confined in bo…
Compact in-place gate valve for molecular beam experiments
Jochen Küpper, Henrik Haak, Kirstin Wohlfart +1
A high vacuum gate valve for skimmed molecular beam experiments is described. It is designed with a very short extent of only 10 mm along the molecular beam axis to minimize the di…