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

2.4k citations

Showing 2011Show all

49 papers · 1 filter

physics.chem-ph2011★ 56 cited

Scattering resonances in slow NH-He collisions

Koos B. Gubbels, Sebastiaan Y. T. van de Meerakker, Gerrit C. Groenenboom +2

We theoretically study slow collisions of NH molecules with He atoms, where we focus in particular on the observation of scattering resonances. We calculate state-to-state inte…

cond-mat.mtrl-sci2011★ 166 cited

Assessment of correlation energies based on the random-phase approximation

Joachim Paier, Xinguo Ren, Patrick Rinke +4

The random-phase approximation to the ground state correlation energy (RPA) in combination with exact exchange (EX) has brought Kohn-Sham (KS) density functional theory one step cl…

cond-mat.str-el2011★ 96 cited

Strong electronic correlation in the Hydrogen chain: a variational Monte Carlo study

Lorenzo Stella, Claudio Attaccalite, Sandro Sorella +1

In this article, we report a fully ab initio variational Monte Carlo study of the linear, and periodic chain of Hydrogen atoms, a prototype system providing the simplest example of…

physics.chem-ph2011★ 83 cited

Correlation potentials for molecular bond dissociation within the self-consistent random phase approximation

M. Hellgren, D. R. Rohr, E. K. U. Gross

Self-consistent correlation potentials for H and LiH for various inter-atomic separations are obtained within the random phase approximation (RPA) of density functional theory.…

cond-mat.supr-con2011★ 81 cited

Momentum dependent ultrafast electron dynamics in antiferromagnetic EuFe2As2

L. Rettig, R. Cortes, S. Thirupathaiah +5

Employing the momentum-sensitivity of time- and angle-resolved photoemission spectroscopy we demonstrate the analysis of ultrafast single- and many-particle dynamics in antiferroma…

physics.atom-ph2011★ 13 cited

Producing translationally cold, ground-state CO molecules

Janneke H. Blokland, Jens Riedel, Stephan Putzke +3

Carbon monoxide molecules in their electronic, vibrational, and rotational ground state are highly attractive for trapping experiments. The optical or ac electric traps that can be…

physics.hist-ph2011★ 27 cited

Otto Stern (1888-1969): The founding father of experimental atomic physics

J. Peter Toennies, Horst Schmidt-Böcking, Bretislav Friedrich +1

We review the work and life of Otto Stern who developed the molecular beam technique and with its aid laid the foundations of experimental atomic physics. Among the key results of…

physics.chem-ph2011★ 2.4k cited

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

Matthias Rupp, Alexandre Tkatchenko, Klaus-Robert Müller +1

We introduce a machine learning model to predict atomization energies of a diverse set of organic molecules, based on nuclear charges and atomic positions only. The problem of solv…

nlin.AO2011★ 24 cited

Design of Oscillator Networks with Enhanced Synchronization Tolerance against Noise

Tatsuo Yanagita, Alexander S. Mikhailov

Can synchronization properties of a network of identical oscillators in the presence of noise be improved through appropriate rewiring of its connections? What are the optimal netw…

physics.atom-ph2011★ 10 cited

Interaction between polar molecules subject to a far-off-resonant optical field: Entangled dipoles up- or down-holding each other

Mikhail Lemeshko, Bretislav Friedrich

We show that the electric dipole-dipole interaction between a pair of polar molecules undergoes an all-out transformation when superimposed by a far-off resonant optical field. The…

cond-mat.other2011★ 37 cited

Time-dependent density-functional and reduced density-matrix methods for few electrons: Exact versus adiabatic approximations

N. Helbig, J. I. Fuks, I. V. Tokatly +3

To address the impact of electron correlations in the linear and non-linear response regimes of interacting many-electron systems exposed to time-dependent external fields, we stud…

cond-mat.mtrl-sci2011★ 53 cited

EELS study of the epitaxial graphene/Ni(111) and graphene/Au/Ni(111) systems

A. V. Generalov, Yu. S. Dedkov

We have performed electron energy-loss spectroscopy (EELS) studies of Ni(111), graphene/Ni(111), and the graphene/Au/Ni(111) intercalation-like system at different primary electron…

cond-mat.mtrl-sci2011★ 112 cited

Structural and electronic properties of the graphene/Al/Ni(111) intercalation-like system

E. N. Voloshina, A. Generalov, M. Weser +3

Decoupling of the graphene layer from the ferromagnetic substrate via intercalation of sp metal has recently been proposed as an effective way to realize single-layer graphene-base…

cond-mat.mes-hall2011★ 173 cited

Electronic structure of graphene on single crystal copper substrates

Andrew L. Walter, Shu Nie, Aaron Bostwick +7

The electronic structure of graphene on Cu(111) and Cu(100) single crystals is investigated using low energy electron microscopy, low energy electron diffraction and angle resolved…

quant-ph2011★ 74 cited

Entanglement of polar symmetric top molecules as candidate qubits

Qi Wei, Sabre Kais, Bretislav Friedrich +1

Proposals for quantum computing using rotational states of polar molecules as qubits have previously considered only diatomic molecules. For these the Stark effect is second-order,…

cond-mat.mtrl-sci2011★ 234 cited

Hydrogen bonds and van der Waals forces in ice at ambient and high pressures

Biswajit Santra, Jiří Klimeš, Dario Alfè +5

The first principles approaches, density functional theory (DFT) and quantum Monte Carlo, have been used to examine the balance between van der Waals (vdW) forces and hydrogen (H)…

physics.atom-ph2011★ 35 cited

A traveling wave decelerator for neutral polar molecules

Samuel A. Meek, Maxwell F. Parsons, Georg Heyne +4

Recently, a decelerator for neutral polar molecules has been presented that operates on the basis of macroscopic, three-dimensional, traveling electrostatic traps (Osterwalder et a…

cond-mat.str-el2011★ 98 cited

Effective screening and the plasmaron bands in Graphene

Andrew L. Walter, Aaron Bostwick, Ki-Joon Jeon +10

Electron-plasmon coupling in graphene has recently been shown to give rise to a "plasmaron" quasiparticle excitation. The strength of this coupling has been predicted to depend on…

physics.chem-ph2011★ 17 cited

Supersymmetry identifies molecular Stark states whose eigenproperties can be obtained analytically

Mikhail Lemeshko, Mustafa Mustafa, Sabre Kais +1

We made use of supersymmetric (SUSY) quantum mechanics to find a condition under which the Stark effect problem for a polar and polarizable closed-shell diatomic molecule subject t…

cond-mat.str-el2011★ 115 cited

Femtosecond dynamics of the collinear-to-spiral antiferromagnetic phase transition in CuO

S. L. Johnson, R. A. de Souza, U. Staub +22

We report on the ultrafast dynamics of magnetic order in a single crystal of CuO at a temperature of 207 K in response to strong optical excitation using femtosecond resonant x-ray…

physics.atom-ph2011★ 17 cited

Shaping interactions between polar molecules with far-off-resonant light

Mikhail Lemeshko

We show that dressing polar molecules with a far-off-resonant optical field leads to new types of intermolecular potentials, which undergo a crossover from the inverse-power to osc…

physics.chem-ph2011★ 14 cited

Supersymmetric factorization yields exact solutions to the molecular Stark effect problem for "stretched" states

Mikhail Lemeshko, Mustafa Mustafa, Sabre Kais +1

By invoking supersymmetry, we found a condition under which the Stark effect problem for a polar and polarizable molecule subject to nonresonant electric fields becomes exactly sol…

cond-mat.str-el2011★ 64 cited

Multi-component magneto-optical conductivity of multilayer graphene on SiC

I. Crassee, J. Levallois, D. van der Marel +3

Far-infrared diagonal and Hall conductivities of multilayer epitaxial graphene on the C-face of SiC were measured using magneto-optical absorption and Faraday rotation in magnetic…

cond-mat.str-el2011★ 153 cited

Driving magnetic order in a manganite by ultrafast lattice excitation

M. Först, R. I. Tobey, S. Wall +14

Optical control of magnetism, of interest for high-speed data processing and storage, has only been demonstrated with near-infrared excitation to date. However, in absorbing materi…