output
19922026
most citedFast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

2.4k citations

Showing 2014Show all

37 papers · 1 filter

physics.atom-ph2014★ 5 cited

Real-time probing electron dynamics of an atom in a strong infrared laser field

Yunpei Deng, Xinhua Xie

We present theoretical studies on real-time probing the electron density evolution of an atom in a strong infrared (IR) laser field with few-cycle near-infrared (NIR) and attosecon…

cond-mat.mes-hall2014★ 158 cited

Optimized Effective Potential for Quantum Electrodynamical Time-Dependent Density Functional Theory

Camilla Pellegrini, Johannes Flick, Ilya V. Tokatly +2

We propose a practical approximation to the exchange-correlation functional of (time-dependent) density functional theory for many-electron systems coupled to photons. The (time no…

cond-mat.str-el2014★ 65 cited

Static correlation and electron localization in molecular dimers from the self-consistent RPA and GW approximation

Maria Hellgren, Fabio Caruso, Daniel R. Rohr +4

We investigate static correlation and delocalization errors in the self-consistent GW and random-phase approximation (RPA) by studying molecular dissociation of the H_2 and LiH mol…

physics.ins-det2014★ 81 cited

Compact femtosecond electron diffractometer with 100 keV electron bunches approaching the single-electron pulse duration limit

Lutz Waldecker, Roman Bertoni, Ralph Ernstorfer

We present the design and implementation of a highly compact femtosecond electron diffractometer working at electron energies up to 100 keV. We use a multi-body particle tracing co…

cond-mat.mtrl-sci2014★ 217 cited

Time-Domain Separation of Optical Properties From Structural Transitions in Resonantly Bonded Materials

Lutz Waldecker, Timothy A. Miller, Miquel Rude +6

The extreme electro-optical contrast between crystalline and amorphous states in phase change materials is routinely exploited in optical data storage and future applications inclu…

cond-mat.mtrl-sci2014★ 9 cited

Localization-dependent charge separation efficiency at an organic/inorganic hybrid interface

Laura Foglia, Lea Bogner, Martin Wolf +1

By combining complementary optical techniques, photoluminescence and time-resolved excited state absorption, we achieve a comprehensive picture of the relaxation processes in the o…

cond-mat.mtrl-sci2014★ 88 cited

Approaching ideal graphene: The structure of hydrogen-intercalated graphene on 6H-SiC(0001)

J. Sforzini, L. Nemec, T. Denig +9

We measure the adsorption height of hydrogen-intercalated quasi-free-standing monolayer graphene on the (0001) face of 6H silicon carbide by the normal incidence x-ray standing wav…

cond-mat.mtrl-sci2014★ 150 cited

Graphene-Passivated Nickel as an Oxidation-Resistant Electrode for Spintronics

Bruno Dlubak, Marie-Blandine Martin, Robert S. Weatherup +9

We report on graphene-passivated ferromagnetic electrodes (GPFE) for spin devices. GPFE are shown to act as spin-polarized oxidation-resistant electrodes. The direct coating of nic…

cond-mat.mtrl-sci2014★ 32 cited

A multi-scale approach to the electronic structure of doped semiconductor surfaces

Ofer Sinai, Oliver T. Hofmann, Patrick Rinke +3

The inclusion of the global effects of semiconductor doping poses a unique challenge for first-principles simulations, because the typically low concentration of dopants renders an…

physics.data-an2014★ 938 cited

Big Data of Materials Science - Critical Role of the Descriptor

Luca M. Ghiringhelli, Jan Vybiral, Sergey V. Levchenko +2

Statistical learning of materials properties or functions so far starts with a largely silent, non-challenged step: the choice of the set of descriptive parameters (termed descript…

astro-ph.IM2014★ 12 cited

Low-temperature spectroscopy of the CH () band in a helium buffer gas

L. Santamaria, V. Di Sarno, I. Ricciardi +5

Buffer gas cooling with a He gas is used to perform laser-absorption spectroscopy of the CH () band at cryogenic temperatures. Doppler thermometry is fi…

cond-mat.mtrl-sci2014★ 54 cited

Ultrafast exciton formation at the ZnO(100) surface

J. -C. Deinert, D. Wegkamp, M. Meyer +3

We study the ultrafast quasiparticle dynamics in and below the ZnO conduction band using femtosecond time-resolved two-photon photoelectron spectroscopy. Above band gap excitation…

cond-mat.mtrl-sci2014★ 41 cited

Efficient ab initio schemes for finding thermodynamically stable and metastable atomic structures: Benchmark of cascade genetic algorithms

Saswata Bhattacharya, Sergey V. Levchenko, Luca M. Ghiringhelli +1

A first-principles based methodology for efficiently and accurately finding thermodynamically stable and metastable atomic structures is introduced and benchmarked. The approach is…

physics.optics2014★ 71 cited

Tunable sub-20 fs pulses from a 500 kHz OPCPA with 15 W average power based on an all-ytterbium laser

Michele Puppin, Yunpei Deng, Oliver Prochnow +6

An optical parametric chirped pulse amplifier fully based on Yb lasers at 500 kHz is described. Passive optical-synchronization is achieved between a fiber laser-pumped white-light…

cond-mat.mtrl-sci2014★ 51 cited

First-Principles Description of Charge Transfer in Donor-Acceptor Compounds from Self-Consistent Many-Body Perturbation Theory

Fabio Caruso, Viktor Atalla, Xinguo Ren +3

We investigate charge transfer in prototypical molecular donor-acceptor compounds using hybrid density functional theory (DFT) and the GW approximation at the perturbative level (G…

cond-mat.str-el2014★ 263 cited

Instantaneous band gap collapse in photoexcited monoclinic VO due to photocarrier doping

Daniel Wegkamp, Marc Herzog, Lede Xian +8

Using femtosecond time-resolved photoelectron spectroscopy we demonstrate that photoexcitation transforms monoclinic VO quasi-instantaneously into a metal. Thereby, we exclude…

physics.atom-ph2014★ 67 cited

Imaging Molecular Structure through Femtosecond Photoelectron Diffraction on Aligned and Oriented Gas-Phase Molecules

R. Boll, A. Rouzee, M. Adolph +49

This paper gives an account of our progress towards performing femtosecond time-resolved photoelectron diffraction on gas-phase molecules in a pump-probe setup combining optical la…

cond-mat.mtrl-sci2014★ 6 cited

Inelastic X-ray scattering from valence electrons near absorption edges of FeTe and TiSe

B. Barbiellini, J. N. Hancock, C. Monney +4

We study resonant inelastic x-ray scattering (RIXS) peaks corresponding to low energy particle-hole excited states of metallic FeTe and semi-metallic TiSe for photon incident e…

cond-mat.supr-con2014★ 27 cited

Ultrafast dynamics of fluctuations in high-temperature superconductors far from equilibrium

L. Perfetti, B. Sciolla, G. Biroli +4

Despite extensive work on high-temperature superconductors, the critical behavior of an incipient condensate has so far been studied exclusively under equilibrium conditions. Here,…

nlin.AO2014★ 11 cited

Autonomous Learning by Simple Dynamical Systems with Delayed Feedbacks

Pablo Kaluza, Alexander S. Mikhailov

A general scheme for construction of dynamical systems able to learn generation of the desired kinds of dynamics through adjustment of their internal structure is proposed. The sch…

physics.atom-ph2014★ 7 cited

Measuring and manipulating the temperature of cold molecules trapped on a chip

Silvio Marx, David Adu Smith, Boris G. Sartakov +2

We demonstrate the measurement and manipulation of the temperature of cold CO molecules in a microchip environment. Through the use of time-resolved spatial imaging, we are able to…

cond-mat.mtrl-sci2014★ 1.6k cited

Germanene: a novel two-dimensional Germanium allotrope akin to Graphene and Silicene

M. E. Dávila, L. Xian, S. Cahangirov +2

Using a gold (111) surface as a substrate we have grown in situ by molecular beam epitaxy an atom-thin, ordered, two-dimensional multi-phase film. Its growth bears strong similarit…

cond-mat.mtrl-sci2014★ 78 cited

Understanding the origin of band gap formation in graphene on metals: graphene on Cu/Ir(111)

H. Vita, S. Boettcher, K. Horn +5

Understanding the nature of the interaction at the graphene/metal interfaces is the basis for graphene-based electron- and spin-transport devices. Here we investigate the hybridiza…

cond-mat.mes-hall2014★ 144 cited

Protection of excited spin states by a superconducting energy gap

B. W. Heinrich, L. Braun, J. I. Pascual +1

The latest concepts for quantum computing and data storage envision to address and manipulate single spins. A limitation for single atoms or molecules in contact to a metal surface…