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
41 papers · 1 filter
Density-Matrix-Power Functional: Performance for Finite Systems and the Homogeneous Electron Gas
N. N. Lathiotakis, S. Sharma, J. K. Dewhurst +3
An exchange correlation energy functional involving fractional power of the one-body reduced density matrix [Phys. Rev. B {\bf 78}, 201103 (2008)] is applied to finite systems and…
Defect Formation Energies without the Band-Gap Problem: Combining DFT and GW for the Silicon Self-Interstitial
Patrick Rinke, Anderson Janotti, Matthias Scheffler +1
We present an improved method to calculate defect formation energies that overcomes the band-gap problem of Kohn-Sham density-functional theory (DFT) and reduces the self-interacti…
A Stark decelerator on a chip
Samuel A Meek, Horst Conrad, Gerard Meijer
A microstructured array of 1254 electrodes on a substrate has been configured to generate an array of local minima of electric field strength with a periodicity of 120 m about 2…
Surface Induced Crystallization in Supercooled Tetrahedral Liquids
T. Li, D. Donadio, L. M. Ghiringhelli +1
Freezing is a fundamental physical phenomenon that has been studied over many decades; yet the role played by surfaces in determining nucleation has remained elusive. Here we repor…
Quantum well states in two-dimensional gold clusters on MgO thin films
X. Lin, N. Nilius, H. -J. Freund +4
The electronic structure of ultra-small Au clusters on thin MgO/Ag(001) films has been analyzed by scanning tunneling spectroscopy and density functional theory. The clusters exhib…
Assessing the efficiency of first-principles basin-hopping sampling
Ralf Gehrke, Karsten Reuter
We present a systematic performance analysis of first-principles basin-hopping (BH) runs, with the target to identify all low-energy isomers of small Si and Cu clusters described w…
Ag-Cu alloy surfaces in an oxidizing environment: a first-principles study
Simone Piccinin, Catherine Stampfl, Matthias Scheffler
Recent experiments on model catalysts have shown that Ag-Cu alloys have improved selectivity with respect to pure silver for ethylene epoxidation. In this paper we review our first…
Influence of the substrate lattice structure on the formation of Quantum Well States in thin In and Pb films on silicon
J H Dil, B Huelsen, T U Kampen +2
The substrate lattice structure may have a considerable influence on the formation of quantum well states in a metal overlayer material. Here we study three model systems using ang…
Nonadiabatic transitions in electrostatically trapped ammonia molecules
Moritz Kirste, Boris Saratakov, Melanie Schnell +1
Nonadiabatic transitions are known to be major loss channels for atoms in magnetic traps, but have thus far not been experimentally reported upon for trapped molecules. We have obs…
O- and H- induced surface core level shifts on Ru(0001): Prevalence of the additivity rule
S. Lizzit, Y. Zhang, K. L. Kostov +4
In previous work on adsorbate-induced surface core level shifts (SCLSs), the effects caused by O atom adsorption on Rh(111) and Ru(0001) were found to be additive: the measured shi…
Nature of Ar bonding to small Co_n^+ clusters and its effect on the structure determination by far-infrared absorption spectroscopy
Ralf Gehrke, Philipp Gruene, Andre Fielicke +2
Far-infrared vibrational spectroscopy by multiple photon dissociation has proven to be a very useful technique for the structural fingerprinting of small metal clusters. Contrary t…
First-principles statistical mechanics approach to step decoration at surfaces
Yongsheng Zhang, Karsten Reuter
Using a first-principles parameterized lattice-gas Hamiltonian we study the adsorbate ordering behavior at atomic steps of a Pd(100) surface exposed to an oxygen environment. We id…
Laser-induced alignment and orientation of quantum-state-selected large molecules
Lotte Holmegaard, Jens H. Nielsen, Iftach Nevo +4
A strong inhomogeneous static electric field is used to spatially disperse a supersonic beam of polar molecules, according to their quantum state. We show that the molecules residi…
Towards active microfluidics: Interface turbulence in thin liquid films with floating molecular machines
Sergio Alonso, Alexander S. Mikhailov
Thin liquid films with floating active protein machines are considered. Cyclic mechanical motions within the machines, representing microscopic swimmers, lead to molecular propulsi…
Thermodynamics of the Heusler alloy Co_2-xMn_1+xSi: a combined density functional theory and cluster expansion study
Björn Hülsen, Peter Kratzer, Matthias Scheffler
Previous studies indicated that intrinsic point defects play a crucial role for the density of states of ferromagnetic half-metals in the band gap region: At large concentrations,…
Collisions of paramagnetic molecules in magnetic fields: an analytic model based on Fraunhofer diffraction of matter waves
Mikhail Lemeshko, Bretislav Friedrich
We investigate the effects of a magnetic field on the dynamics of rotationally inelastic collisions of open-shell molecules (, , and ) with closed-shell atoms. Our t…
On the accuracy of DFT exchange-correlation functionals for H bonds in small water clusters II: The water hexamer and van der Waals interactions
Biswajit Santra, Angelos Michaelides, Martin Fuchs +3
Second order Moeller-Plesset perturbation theory (MP2) at the complete basis set (CBS) limit and diffusion quantum Monte Carlo (DMC) are used to examine several low energy isomers…
A functional of the one-body-reduced density matrix derived from the homogeneous electron gas: Performance for finite systems
N. N. Lathiotakis, N. Helbig, A. Zacarias +1
An approximation for the exchange-correlation energy of reduced-density-matrix-functional theory was recently derived from a study of the homogeneous electron gas (N.N. Lathiotakis…
Operation of a Stark decelerator with optimum acceptance
Ludwig Scharfenberg, Henrik Haak, Gerard Meijer +1
With a Stark decelerator, beams of neutral polar molecules can be accelerated, guided at a constant velocity, or decelerated. The effectiveness of this process is determined by the…
Stark deceleration of OH radicals in low-field-seeking and high-field-seeking quantum states
Kirstin Wohlfart, Frank Filsinger, Fabian Grätz +2
The Stark deceleration of OH radicals in both low-field-seeking and high-field-seeking levels of the rovibronic ground state is demonstrated using a single…
Fingerprints for spin-selection rules in the interaction dynamics of O2 at Al(111)
Christian Carbogno, Joerg Behler, Axel Gross +1
We performed mixed quantum-classical molecular dynamics simulations based on first-principles potential-energy surfaces to demonstrate that the scattering of a beam of singlet O2 m…
Collective Phase Sensitivity
Yoji Kawamura, Hiroya Nakao, Kensuke Arai +2
The collective phase response to a macroscopic external perturbation of a population of interacting nonlinear elements exhibiting collective oscillations is formulated for the case…
Turing patterns on networks
Hiroya Nakao, Alexander S. Mikhailov
Turing patterns formed by activator-inhibitor systems on networks are considered. The linear stability analysis shows that the Turing instability generally occurs when the inhibito…
Localization in an Inhomogeneous Quantum Wire
A. D. Guclu, C. J. Umrigar, Hong Jiang +1
We study interaction-induced localization of electrons in an inhomogeneous quasi-one-dimensional system--a wire with two regions, one at low density and the other high. Quantum Mon…