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
14 papers · 2 filters
Uncovering structure-property relationships of materials by subgroup discovery
B. R. Goldsmith, M. Boley, J. Vreeken +2
Subgroup discovery (SGD) is presented here as a data-mining approach to help find interpretable local patterns, correlations, and descriptors of a target property in materials-scie…
Learning physical descriptors for materials science by compressed sensing
Luca M. Ghiringhelli, Jan Vybiral, Emre Ahmetcik +4
The availability of big data in materials science offers new routes for analyzing materials properties and functions and achieving scientific understanding. Finding structure in th…
Parametric frequency mixing in the magneto-elastically driven FMR-oscillator
C. L. Chang, A. M. Lomonosov, J. Janusonis +3
We demonstrate the nonlinear frequency conversion of ferromagnetic resonance (FMR) frequency by optically excited elastic waves in a thin metallic film on dielectric substrates. Ti…
Lattice Dynamics Calculations based on Density-functional Perturbation Theory in Real Space
Honghui Shang, Christian Carbogno, Patrick Rinke +1
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The…
Towards efficient orbital-dependent density functionals for weak and strong correlation
Igor Ying Zhang, Patrick Rinke, John P. Perdew +1
We present a new paradigm for the design of exchange-correlation functionals in density-functional theory. Electron pairs are correlated explicitly by means of the recently develop…
Ab initio Green-Kubo Approach for the Thermal Conductivity of Solids
Christian Carbogno, Rampi Ramprasad, Matthias Scheffler
We herein present a first-principles formulation of the Green-Kubo method that allows the accurate assessment of the non-radiative thermal conductivity of solid semiconductors and…
Understanding Band Gaps of Solids in Generalized Kohn-Sham Theory
John P. Perdew, Weitao Yang, Kieron Burke +11
The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. But the gap in the band-structure of t…
Coherent and Incoherent Structural Dynamics in Laser-Excited Antimony
Lutz Waldecker, Tobias Zier, Thomas Vasileiadis +5
We investigate the excitation of phonons in photoexcited antimony and demonstrate that the entire electron-lattice interactions, in particular coherent and incoherent electron-phon…
Effects of Crystal Anisotropy on Optical Phonon Resonances in the Mid-Infrared Second Harmonic Response of SiC
Alexander Paarmann, Ilya Razdolski, Sandy Gewinner +2
We study the effects of crystal anisotropy on optical phonon resonances in the second harmonic generation (SHG) from silicon carbide (SiC) in its Reststrahl region. By comparing ex…
Towards a Common Format for Computational Material Science Data
Luca M. Ghiringhelli, Christian Carbogno, Sergey Levchenko +5
Information and data exchange is an important aspect of scientific progress. In computational materials science, a prerequisite for smooth data exchange is standardization, which m…
Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory
Reinhard J. Maurer, Victor G. Ruiz, Javier Camarillo-Cisneros +4
Adsorption geometry and stability of organic molecules on surfaces are key parameters that determine the observable properties and functions of hybrid inorganic/organic systems (HI…
Wave-function inspired density functional applied to the H/H challenge
Igor Ying Zhang, Patrick Rinke, Matthias Scheffler
We start from the Bethe-Goldstone equation (BGE) to derive a simple orbital-dependent correlation functional -- BGE2 -- which terminates the BGE expansion at the second-order, but…
Thermal and electronic fluctuations of flexible adsorbed molecules: Azobenzene on Ag(111)
Reinhard J. Maurer, Wei Liu, Igor Poltavsky +4
We investigate the thermal and electronic collective fluctuations that contribute to the finite-temperature adsorption properties of flexible adsorbates on surfaces on the example…
Ultrafast Magnetoelastic Probing of Surface Acoustic Transients
J. Janušonis, C. L. Chang, T. Jansma +6
We generate in-plane magnetoelastic waves in nickel films using the all-optical transient grating technique. When performed on amorphous glass substrates, two dominant magnetoelast…