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
39 papers · 1 filter
Topology of surfaces for molecular Stark energy, alignment and orientation generated by combined permanent and induced electric dipole interactions
Burkhard Schmidt, Bretislav Friedrich
We show that combined permanent and induced electric dipole interactions of polar and polarizable molecules with collinear electric fields lead to a sui generis topology of the cor…
Advection of passive particles over flow networks
Shigefumi Hata, Hiroya Nakao, Alexander S. Mikhailov
The problem of stochastic advection of passive particles by circulating conserved flows on networks is formulated and investigated. The particles undergo transitions between the no…
Long-range correlation energy calculated from coupled atomic response functions
Alberto Ambrosetti, Anthony M. Reilly, Robert A. DiStasio +1
An accurate determination of the electron correlation energy is essential for describing the structure, stability, and function in a wide variety of systems, ranging from gas-phase…
Local-field effects on the plasmon dispersion of two-dimensional transition metal dichalcogenides
Pierluigi Cudazzo, Matteo Gatti, Angel Rubio
Two-dimensional transition-metal dichalcogenides (TMDs) are gaining increasing attention as alternative to graphene for their very high potential in optoelectronics applications. H…
Charge-orbital-lattice coupling effects in the dd-excitation profile of one dimensional cuprates
J. J. Lee, B. Moritz, W. S. Lee +12
We identify dd-excitations in the quasi-one dimensional compound CaYCuO using resonant inelastic x-ray scattering. By tuning across the Cu L-edge, we observe…
The time-dependent exchange-correlation functional for a Hubbard dimer: quantifying non-adiabatic effect
Johanna I. Fuks, Mehdi Farzanehpour, Ilya V. Tokatly +3
We address and quantify the role of non-adiabaticity ("memory effects") in the exchange-correlation (xc) functional of time-dependent density functional theory (TDDFT) for describi…
Imaging Cold Molecules on a Chip
S. Marx, D. Adu Smith, M. J. Abel +3
We present the integrated imaging of cold molecules in a microchip environment. The on-chip de- tection is based on REMPI, which is quantum-state-selective and generally applicable…
Computational biology approach to uncover hepatitis C virus helicase operation
Holger Flechsig
Hepatitis C virus helicase is a molecular motor that splits nucleic acid duplex structures during viral replication, therefore representing a promising target for antiviral treatme…
Localized excited charge carriers generate ultrafast inhomogeneous strain in the multiferroic BiFeO
D. Schick, M. Herzog, H. Wen +7
We apply ultrafast X-ray diffraction with femtosecond temporal resolution to monitor the lattice dynamics in a thin film of multiferroic BiFeO after above-bandgap photoexcitati…
Dispersal-induced destabilization of metapopulations and oscillatory Turing patterns in ecological networks
Shigefumi Hata, Hiroya Nakao, Alexander S. Mikhailov
As proposed by Alan Turing in 1952 as a ubiquitous mechanism for nonequilibrium pattern formation, diffusional effects may destabilize uniform distributions of reacting chemical sp…
Interface dipoles of organic molecules on Ag(111) in hybrid density-functional theory
Oliver T. Hofmann, Viktor Atalla, Nikolaj Moll +2
We investigate the molecular acceptors 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA), 2,3,5,6-tetra uoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ), and 4,5,9,10-pyrene…
Efficient Gate-tunable light-emitting device made of defective boron nitride nanotubes: from ultraviolet to the visible
Claudio Attaccalite, Ludger Wirtz, Andrea Marini +1
Boron nitride is a promising material for nanotechnology applications due to its two-dimensional graphene-like, insulating, and highly-resistant structure. Recently it has received…
Reduced purities as measures of decoherence in many-electron systems
Ignacio Franco, Heiko Appel
A hierarchy of measures of decoherence for many-electron systems that is based on the purity and the hierarchy of reduced electronic density matrices is presented. These reduced pu…
CMISTARK: Python package for the Stark-effect calculation and symmetry classification of linear, symmetric and asymmetric top wavefunctions in dc electric fields
Yuan-Pin Chang, Frank Filsinger, Boris G. Sartakov +1
The Controlled Molecule Imaging group (CMI) at the Center for Free Electron Laser Science (CFEL) has developed the CMIstark software to calculate, view, and analyze the energy leve…
Pressure dependent relaxation in the photo-excited Mott insulator ETF2TCNQ: Influence of hopping and correlations on quasiparticle recombination rates
M. Mitrano, G. Cotugno, S. R. Clark +12
Femtosecond relaxation of photo-excited quasiparticles in the one dimensional Mott insulator ET-F2TCNQ are measured as a function of external pressure, which is used to tune the el…
Femtosecond dynamics of magnetic excitations from resonant inelastic x-ray scattering in CaCu2O3
Valentina Bisogni, Stefanos Kourtis, Claude Monney +10
Taking spinon excitations in the quantum antiferromagnet CaCu2O3 as an example, we demonstrate that femtosecond dynamics of magnetic excitations can be probed by direct resonant in…
X-ray diffraction from isolated and strongly aligned gas-phase molecules with a free-electron laser
Jochen Küpper, Stephan Stern, Lotte Holmegaard +52
We report experimental results on x-ray diffraction of quantum-state-selected and strongly aligned ensembles of the prototypical asymmetric rotor molecule 2,5-diiodobenzonitrile us…
On the Accuracy of van der Waals Inclusive Density-Functional Theory Exchange-Correlation Functionals for Ice at Ambient and High Pressures
Biswajit Santra, Jiří Klimeš, Alexandre Tkatchenko +5
Density-functional theory (DFT) has been widely used to study water and ice for at least 20 years. However, the reliability of different DFT exchange-correlation (xc) functionals f…
Sub-cycle control of terahertz waveform polarization using all-optically induced transient metamaterials
N. Kamaraju, Andrea Rubano, Linke Jian +6
Coherent radiation with frequencies ranging from 0.3 to 30 THz has recently become accessible by femtosecond laser technology. Terahertz (THz) waves have already found many applica…
Space Charge Transfer in Hybrid Inorganic/Organic Systems
Yong Xu, Oliver T. Hofmann, Raphael Schlesinger +9
We discuss density functional theory calculations of hybrid inorganic/organic systems (HIOS) that explicitly include the global effects of doping (i.e. position of the Fermi level)…
Orbital-free Bond Breaking via Machine Learning
John C. Snyder, Matthias Rupp, Katja Hansen +3
Machine learning is used to approximate the kinetic energy of one dimensional diatomics as a functional of the electron density. The functional can accurately dissociate a diatomic…
Machine Learning of Molecular Electronic Properties in Chemical Compound Space
Grégoire Montavon, Matthias Rupp, Vivekanand Gobre +5
The combination of modern scientific computing with electronic structure theory can lead to an unprecedented amount of data amenable to intelligent data analysis for the identifica…
Concentration of Vacancies at Metal Oxide Surfaces: Case Study of MgO (100)
Norina A. Richter, Sabrina Sicolo, Sergey V. Levchenko +2
We investigate effects of doping on formation energy and concentration of oxygen vacancies at a metal oxide surface, using MgO (100) as an example. Our approach employs density-fun…
Thermodynamic equilibrium conditions of graphene films on SiC
Lydia Nemec, Volker Blum, Patrick Rinke +1
First-principles surface phase diagrams reveal that epitaxial monolayer graphene films on the Si side of 3C-SiC(111) can exist as thermodynamically stable phases in a narrow range…