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
43 papers · 1 filter
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…
Localization and diffusion of tracer particles in viscoelastic media with active force dipoles
Kento Yasuda, Ryuichi Okamoto, Shigeyuki Komura +1
Optical tracking in vivo experiments reveal that diffusion of particles in biological cells is strongly enhanced in the presence of ATP and the experimental data for animal cells c…
Mapping and Classifying Molecules from a High-Throughput Structural Database
Sandip De, Felix Musil, Teresa Ingram +2
High-throughput computational materials design promises to greatly accelerate the process of discovering new materials and compounds, and of optimizing their properties. The large…
Machine Learning of Accurate Energy-Conserving Molecular Force Fields
Stefan Chmiela, Alexandre Tkatchenko, Huziel E. Sauceda +3
Using conservation of energy - a fundamental property of closed classical and quantum mechanical systems - we develop an efficient gradient-domain machine learning (GDML) approach…
Multiband one-dimensional electronic structure and spectroscopic signature of Tomonoga-Luttinger liquid behavior in KCrAs
M. D. Watson, Y. Feng, C. W. Nicholson +8
We present Angle-Resolved Photoemission Spectroscopy measurements of the quasi-one dimensional superconductor KCrAs. We find that the Fermi surface contains two Fermi s…
Transient birefringence of liquids induced by terahertz electric-field torque on permanent molecular dipoles
Mohsen Sajadi, Martin Wolf, Tobias Kampfrath
Microscopic understanding of low-frequency molecular motions in liquids has been a longstanding goal in soft-matter science. So far, such low-frequency motions have mostly been acc…
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…
Dimensional Crossover in a Charge Density Wave Material Probed by Angle-Resolved Photoemission Spectroscopy
Christopher W. Nicholson, Christophe Berthod, Michele Puppin +4
High-resolution angle-resolved photoemission spectroscopy (ARPES) data reveal evidence of a crossover from one-dimensional (1D) to three-dimensional (3D) behavior in the prototypic…
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…
Revealing the role of electrons and phonons in the ultrafast recovery of charge density wave correlations in 1-TiSe
C. Monney, M. Puppin, C. W. Nicholson +8
Using time- and angle-resolved photoemission spectroscopy with selective near- and mid-infrared photon excitations, we investigate the femtosecond dynamics of the charge density wa…
Atoms and Molecules in Cavities: From Weak to Strong Coupling in QED Chemistry
Johannes Flick, Michael Ruggenthaler, Heiko Appel +1
In this work, we provide an overview of how well-established concepts in the fields of quantum chemistry and material sciences have to be adapted when the quantum nature of light b…
Quantum-Chemical Insights from Deep Tensor Neural Networks
Kristof T. Schütt, Farhad Arbabzadah, Stefan Chmiela +2
Learning from data has led to paradigm shifts in a multitude of disciplines, including web, text, and image search, speech recognition, as well as bioinformatics. Can machine learn…
Self-Organized Stationary Patterns in Networks of Bistable Chemical Reactions
N. E. Kouvaris, M. Sebek, A. S. Mikhailov +1
Experiments with networks of discrete reactive bistable electrochemical elements organized in regular and nonregular tree networks are presented to confirm an alternative to the Tu…
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…
Ultrafast Electronic Band Gap Control in an Excitonic Insulator
Selene Mor, Marc Herzog, Denis Golež +8
We report on the nonequilibrium dynamics of the electronic structure of the layered semiconductor TaNiSe investigated by time- and angle-resolved photoelectron spectroscopy…
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…
Femtosecond spin current pulses generated by the non-thermal spin-dependent Seebeck effect and interacting with ferromagnets in spin valves
Alexandr Alekhin, Ilya Razdolski, Nikita Ilin +8
Using the sensitivity of magneto-induced second harmonic generation to spin currents (SC), we demonstrate in Fe/Au/Fe/MgO(001) pseudo spin valves the generation of 250 fs-long SC p…
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…
Resonant enhancement of second harmonic generation in the mid-infrared using localized surface phonon polaritons in sub-diffractional nanostructures
Ilya Razdolski, Yiguo Chen, Alexander J. Giles +8
We report on strong enhancement of mid-infrared second harmonic generation (SHG) from SiC nanopillars due to the resonant excitation of localized surface phonon-polaritons within t…
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…
Intramolecular Torque, an Indicator of the Internal Rotation Direction of Rotor Molecules and Similar Systems
Rui-Qin Zhang, Yan-Ling Zhao, Fei Qi +2
Torque is ubiquitous in many molecular systems, including collisions, chemical reactions, vibrations, electronic excitations and especially rotor molecules. We present a straightfo…