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Photoionization of Molecular EndohedralsMay 23 2019We calculate the photoionization cross-section of a molecular endohedral. We limit ourselves to two-atomic molecules. The consideration is much more complex than for atomic endohedrals because the system even for almost spherical fullerenes has only cylindrical ... More

Metrology of time-domain soft X-ray attosecond pulses and re-evaluation of pulse durations of three recent experimentsMay 23 2019Attosecond pulses in the soft-X-ray (SXR) to water-window energy region offer the tools for creating and studying target specific localized inner-shell electrons or holes in materials, enable monitoring or controlling charge and energy flows in a dynamic ... More

van der Waals density functional with corrected $C_6$ coefficientsMay 19 2019The non-local van der Waals density functional (vdW-DF) has had tremendous success since its inception in 2004 due to its constraint-based formalism that is rigorously derived from a many-body starting point. However, while vdW-DF can describe binding ... More

Coherent multidimensional spectroscopy in the gas phaseMay 15 2019Recent work applying multidimentional coherent electronic spectroscopy at dilute samples in the gas phase is reviewed. The development of refined phase-cycling approaches with improved sensitivity has opened-up new opportunities to probe even dilute gas-phase ... More

Reactive molecular dynamics simulations of organometallic compound W(CO)6 fragmentationMay 14 2019Irradiation- and collision-induced fragmentation studies provide information about geometry, electronic properties and interactions between structural units of various molecular systems. Such knowledge brings insights into irradiation-driven chemistry ... More

Ultrafast relaxation of photoexcited superfluid He nanodropletsMay 11 2019The relaxation of photoexcited nanosystems is a fundamental process of light-matter interaction. Depending on the couplings of the internal degrees of freedom, relaxation can be ultrafast, converting electronic energy in a few fs, or slow, if the energy ... More

Atomic-resolution imaging of carbonyl sulfide by laser-induced electron diffractionMay 09 2019Measurements on the strong-field ionization of carbonyl sulfide molecules by short, intense, 2~\um wavelength laser pulses are presented from experiments where angle-resolved photoelectron distributions were recorded with a high-energy velocity map imaging ... More

Proton-impact-induced electron emission from biologically relevant molecules studied with a screened independent atom modelMay 06 2019We use the recently introduced independent-atom-model pixel counting method to calculate proton-impact net ionization cross sections for a large class of biologically relevant systems including pyrimidines, purines, amino acids, and nucleotides from 10 ... More

Efficient computation of the second-Born self-energy using tensor-contraction operationsMay 03 2019In the nonequilibrium Green's function approach, the approximation of the correlation self-energy at the second-Born level is of particular interest, since it allows for a maximal speed-up in computational scaling when used together with the Generalized ... More

Bridging of liquid drops at chemically structured wallsMay 01 2019Using mesoscopic interfacial models and microscopic density functional theory we study fluid adsorption at a dry wall decorated with three completely wet stripes of width $L$ separated by distances $D_1$ and $D_2$. The stripes interact with the fluid ... More

Monopole polarization of C60 fullerene shell by an electric charge in its centerMay 01 2019The spatial distributions of electric charges forming the C60 shell have been analyzed with the Poisson equation. It has been shown that the modification of formulas for the rectangular-potential-well as a model potential of the C60 shell by means of ... More

Coherently driving a single quantum two-level system with dichromatic laser pulsesMay 01 2019Efficient excitation of a single two-level system usually requires that the driving field is at the same frequency as the atomic transition. However, the scattered laser light in solid-state implementations can dominate over the single photons, imposing ... More

An Improved Descriptor of Cluster Stability. Application to Small Carbon ClustersApr 25 2019The mass spectra of gas-phase clusters in cluster beams have a rich structure where the relative heights of the peaks compared to peaks corresponding to clusters of neighbor sizes reveal the stability of the clusters as a function of the size $N$. In ... More

Reliability of two Embedded Atom Models for the Description of Ag@Au NanoalloysApr 24 2019Apr 26 2019The validation of embedded atom models (EAM) for modelling nanoalloys requires to verify both a faithful description of the individual phases and a convincing scheme for the mixed interactions. In this work, we present a systematic benchmarking of two ... More

Reliability of two Embedded Atom Models for the Description of Au-Ag Nanoalloys: Supporting InformationApr 24 2019The validation of embedded atom models (EAM) for modelling nanoalloys requires to verify both a faithful description of the individual phases and a convincing scheme for the mixed interactions. In this work, we present a systematic benchmarking of two ... More

Pure Molecular Beam of Water DimerApr 18 2019Spatial separation of water dimer from water monomer and larger water-clusters through the electric deflector is presented. A beam of water dimer with $93~\%$ purity and a rotational temperature of $1.5~$K was obtained. Following strong-field ionization ... More

Pure Molecular Beam of Water DimerApr 18 2019Apr 19 2019Spatial separation of water dimer from water monomer and larger water-clusters through the electric deflector is presented. A beam of water dimer with $93~\%$ purity and a rotational temperature of $1.5~$K was obtained. Following strong-field ionization ... More

Time-resolved Spectroscopy of Interparticle Coulombic Decay ProcessesApr 11 2019Interparticle Coulombic Decay (ICD) processes are electronic decay processes initiated by inner valence shell excitation or ionization of weakly interacting systems including solvents, biomolecules and quantum dots in semiconductors. We report theory ... More

Time-resolved Spectroscopy of Interparticle Coulombic Decay ProcessesApr 11 2019Apr 12 2019We report theory for time-resolved spectator resonant Interparticle Coulombic Decay (ICD) processes. Following excitation by a short XUV pulse, the spectrum of the resonant ICD electron develops. Strong-field ionization quenches the decay at different ... More

Quantum entanglement between two magnon modes via Kerr nonlinearityApr 08 2019We propose a scheme to entangle two magnon modes via Kerr nonlinear effect when driving the systems far-from-equilibrium. We consider two macroscopic yttrium iron garnets (YIGs) interacting with a single-mode microcavity through the magnetic dipole coupling. ... More

A tight-binding model for the excitonic band structure of a one-dimensional molecular chain: UV-Vis spectra, Zak phase and topological propertiesApr 03 2019Recently organic optics becomes a hot topic due to the rapid development of organic light-emitting diodes, organic solar cells, and organic photon detectors. The optical spectra of the molecular semiconductors are difficult to solve an model from first-principles ... More

Universal Three-Body Parameter of Heavy-Heavy-Light systems with negative intraspecies scattering lengthMar 22 2019The Three-Body Parameter(3BP) $a^{\scriptscriptstyle(1)}_{\scriptscriptstyle-}$ is crucial to understanding Efimov physics, and a universal 3BP has been shown in experiments and theory in ultracold homonuclear gases. The 3BP of heteronuclear systems was ... More

Universal Three-Body Parameter of Heavy-Heavy-Light systems with negative intraspecies scattering lengthMar 22 2019May 05 2019The Three-Body Parameter(3BP) $a^{\scriptscriptstyle(1)}_{\scriptscriptstyle-}$ is crucial to understanding Efimov physics, and a universal 3BP has been shown in experiments and theory in ultracold homonuclear gases. The 3BP of heteronuclear systems was ... More

The CO2-broadened H2O continuum in the 100-1500 cm-1 region. Measurements, predictions and empirical modelMar 21 2019Transmission spectra of H$_2$O+CO$_2$ mixtures have been recorded, at 296, 325 and 366 K, for various pressures and mixture compositions using two experimental setups. Their analysis enables to retrieve values of the 'continuum' absorption by the CO$_2$-broadened ... More

Embedding nuclear physics inside the unitary windowMar 21 2019The large values of the singlet and triplet scattering lengths locate the two-nucleon system close to the unitary limit, the limit in which these two values diverge. As a consequence, the system shows a continuous scale invariance which strongly constrains ... More

Single-atom control of the optoelectronic response in sub-nanometric cavitiesMar 20 2019By means of ab-initio time dependent density functional theory calculations carried out on an prototypical hybrid plasmonic device (two metallic nanoparticles bridged by a one-atom junction), we demonstrate the strong interplay between photoinduced excitation ... More

User Manual for MOLSCAT, BOUND and FIELD: programs for quantum scattering properties and bound states of interacting pairs of atoms and moleculesMar 15 2019MOLSCAT is a general-purpose package for performing non-reactive quantum scattering calculations for atomic and molecular collisions using coupled-channel methods. Simple atom-molecule and molecule-molecule collision types are coded internally and additional ... More

Spectra of the D2O dimer in the O-D fundamental stretch region: vibrational dependence of tunneling splittings and lifetimesMar 15 2019The fundamental O-D stretch region (2600 - 2800 cm-1) of the fully deuterated water dimer, (D2O)2, is studied using a pulsed supersonic slit jet source and a tunable optical parametric oscillator source. Relatively high spectral resolution (0.002 cm-1) ... More

Magnetic excitations in the trimeric compounds A$_3$Cu$_3$(PO$_4$)$_4$ (A = Ca, Sr, Pb)Mar 11 2019We study the magnetic excitations of the trimeric magnetic compounds A$_3$Cu$_3$(PO$_4$)$_4$ (A = Ca, Sr, Pb). The spectra are analyzed in terms of the Heisenberg model and a generic spin Hamiltonian that accounts for the changes in valence electrons ... More

Ultra-fast Anisotropy Control in Photoelectron Spectra: A Two-Pulse StrategyMar 11 2019Coherence among rotational ion channels during photoionization is exploited to control the anisotropy of the resulting photoelectron angular distributions. The strategy refers to a robust and single parameter control using two ultra-short light pulses ... More

ZMP-SAPT: DFT-SAPT using ab initio DensitiesMar 08 2019Symmetry Adapted Perturbation Theory (SAPT) has become an important tool when predicting and analyzing intermolecular interactions. Unfortunately, DFT-SAPT, which uses Density Functional Theory (DFT) for the underlying monomers, has some arbitrariness ... More

Deep neural networks for classifying complex features in diffraction imagesMar 07 2019Intense short-wavelength pulses from free-electron lasers and high-harmonic-generation sources enable diffractive imaging of individual nano-sized objects with a single x-ray laser shot. The enormous data sets with up to several million diffraction patterns ... More

Deep neural networks for classifying complex features in diffraction imagesMar 07 2019Mar 12 2019Intense short-wavelength pulses from free-electron lasers and high-harmonic-generation sources enable diffractive imaging of individual nano-sized objects with a single x-ray laser shot. The enormous data sets with up to several million diffraction patterns ... More

Deep neural networks for classifying complex features in diffraction imagesMar 07 2019Mar 13 2019Intense short-wavelength pulses from free-electron lasers and high-harmonic-generation sources enable diffractive imaging of individual nano-sized objects with a single x-ray laser shot. The enormous data sets with up to several million diffraction patterns ... More

Interactions of benzene, naphthalene, and azulene with alkali-metal and alkaline-earth-metal atoms for ultracold studiesMar 04 2019We consider collisional studies of polyatomic aromatic hydrocarbon molecules immersed into ultracold atomic gases and investigate intermolecular interactions of exemplary benzene, naphthalene, and azulene with alkali-metal (Li, Na, K, Rb, Cs) and alkaline-earth-metal ... More

Stretched or noded orbital densities and self-interaction correction in density functional theoryMar 02 2019Apr 03 2019Semi-local approximations to the density functional for the exchange-correlation energy of a many-electron system necessarily fail for lobed one-electron densities, including not only the familiar stretched densities but also the less familiar but closely-related ... More

Stretched or noded orbital densities and self-interaction correction in density functional theoryMar 02 2019Semi-local approximations to the density functional for the exchange-correlation energy of a many-electron system necessarily fail for lobed one-electron densities, including not only the familiar stretched densities but also the less familiar but closely-related ... More

Observation of highly dispersive bands in pure thin film C$_{60}$Feb 27 2019While long-theorized, the direct observation of multiple highly dispersive C$_{60}$ valence bands has eluded researchers for more than two decades due to a variety of intrinsic and extrinsic factors. Here we report a realization of multiple highly dispersive ... More

Time-resolved observation of interatomic Coulombic decay induced by two-photon double excitation of Ne$_{2}$Feb 26 2019The hitherto unexplored two-photon doubly-excited states [Ne$^{*}$($2p^{-1}3s$)]$_{2}$ were experimentally identified using the seeded, fully coherent, intense extreme ultraviolet free-electron laser FERMI. These states undergo ultrafast interatomic Coulombic ... More

Simulating the structural diversity of carbon clusters across the planar to fullerene transitionFeb 25 2019Mar 19 2019Together with the second generation REBO reactive potential, replica-exchange molecular dynamics simulations coupled with systematic quenching were used to generate a broad set of isomers for neutral C$_n$ clusters with $n=24$, 42, and 60. All the minima ... More

Simulating the structural diversity of carbon clusters across the planar to fullerene transitionFeb 25 2019Together with the second generation REBO reactive potential, replica-exchange molecular dynamics simulations coupled with systematic quenching were used to generate a broad set of isomers for neutral C$_n$ clusters with $n=24$, 42, and 60. All the minima ... More

Magic Numbers for the Photoelectron Anisotropy in Li-Doped Dimethyl Ether ClustersFeb 25 2019Photoelectron velocity map imaging of Li(CH$_3$OCH$_3$)$_n$ clusters (1 $\leq$ n $\leq$ 175) is used to search for magic numbers related to the photoelectron anisotropy. Comparison with density functional calculations reveals magic numbers at n=4, 5, ... More

Prediction of activation energy barrier of island diffusion processes using data-driven approachesFeb 22 2019We present models for prediction of activation energy barrier of diffusion process of adatom (1-4) islands obtained by using data-driven techniques. A set of easily accessible features, geometric and energetic, that are extracted by analyzing the variation ... More

Prediction of activation energy barrier of island diffusion processes using data-driven approachesFeb 22 2019Apr 11 2019We present models for prediction of activation energy barrier of diffusion process of adatom (1-4) islands obtained by using data-driven techniques. A set of easily accessible features, geometric and energetic, that are extracted by analyzing the variation ... More

Autoionization dynamics of He nanodroplets resonantly excited by intense XUV laser pulsesFeb 14 2019The ionization dynamics of helium droplets in a wide size range from 220 to 10^6 He atoms irradiated with intense femtosecond extreme ultraviolet (XUV) pulses of 10^9 {\div} 10^{12} W/cm2 power density is investigated in detail by photoelectron spectroscopy. ... More

Dissociative electron attachment to pulsed supersonic O$_2$ jet : Violation of $Σ^{+} \rightleftharpoons Σ^{-}$ selection rule and dependence on carrier gas proportionFeb 14 2019The formation of $O^{-}$ and $O_{2}^{-}$ ions via dissociative electron attachment to a pulsed supersonic jet of $O_{2}$ molecules containing weakly bound small van der Waals clusters seeded in a beam of argon is reported. The energy dependence of the ... More

Infrared bands of CS2 dimer and trimer at 4.5 cm-1Feb 09 2019We report observation of new infrared bands of (CS2)2 and (CS2)3 in the region of the CS2 {\nu}1+ {\nu}3 combination band (at 4.5 cm-1) using a quantum cascade laser. The complexes are formed in a pulsed supersonic slit-jet expansion of a gas mixture ... More

Terahertz oscilloscope for recording time information of ultrashort electron beamsFeb 09 2019We propose and demonstrate a Terahertz (THz) oscilloscope for recording time information of an ultrashort electron beam. By injecting a laser-driven THz pulse with circular polarization into a dielectric tube, the electron beam is swept helically such ... More

On the nature of the positronic bondFeb 08 2019Recently it has been proposed that the positron, the anti-particle analog of the electron, is capable of forming an anti-matter bond in a composite system of two hydride anions and a positron [Angew. Chem. Int. Ed. 57, 8859 (2018)]. In order to dig into ... More

Unraveling the Metastability of C_n^{2+} (n=2-4) ClustersFeb 03 2019Pure carbon clusters have received considerable attention for a long time. However, fundamental questions such as what the smallest stable carbon cluster dication is remain unclear. Here, we investigated the stability and fragmentation behavior of C_n^{2+} ... More

Weakly bound LiHe$_2$ molecules in the framework of three-dimensional Faddeev equationsFeb 01 2019A method of direct solution of the Faddeev equations for the bound-state problem with zero total angular momentum is used to calculate the binding energies. The results for binding energies of He$_2$$^6$Li and He$_2$$^7$Li systems and helium atom - HeLi ... More

Universal Short Range Correlations in Bosonic Helium ClustersJan 31 2019Short range correlations in bosonic Helium clusters, composed of $^4$He atoms, are studied utilizing the generalized contact formalism. The emergence of universal $n$-body short range correlations is formulated and demonstrated numerically via Monte Carlo ... More

Monopole polarization of C60 fullerene shellJan 13 2019We analyze using Poisson equation the spatial distributions of the positive charge of carbon atomic nuclei shell and negative charge of electron clouds forming the electrostatic potential of the C60 fullerene shell as a whole. We consider also the case ... More

Efimov universality with Coulomb interactionJan 11 2019The universal properties of charged particles are modified by the presence of a long-range Coulomb interaction. We investigate the modification of Efimov universality as a function of the Coulomb strength using the Gaussian expansion method. The resonant ... More

Alignment of the CS$_2$ Dimer Embedded in Helium Droplets Induced by a Circularly Polarized Laser PulseJan 10 2019Dimers of carbon disulfide (CS$_2$) molecules embedded in helium nanodroplets are aligned using a moderately intense, 160ps, non-resonant, circularly polarized laser pulse. It is shown that the intermolecular carbon-carbon (C-C) axis aligns along the ... More

A Versatile Velocity Map Ion-Electron Covariance Imaging Spectrometer for High-Intensity XUV ExperimentsJan 10 2019We report on the design and performance of a velocity map imaging (VMI) spectrometer optimized for experiments using high-intensity extreme ultraviolet (XUV) sources such as laser-driven high-order harmonic generation (HHG) sources and free-electron lasers ... More

Few-body quantum method in a $d$-dimensional spaceJan 09 2019In this work we investigate the continuous confinement of quantum systems from three to two dimensions. Two different methods will be used and related. In the first one the confinement is achieved by putting the system under the effect of an external ... More

Few-body quantum method in a $d$-dimensional spaceJan 09 2019Apr 04 2019In this work we investigate the continuous confinement of quantum systems from three to two dimensions. Two different methods will be used and related. In the first one the confinement is achieved by putting the system under the effect of an external ... More

Collisions of self-bound quantum dropletsDec 21 2018We report on the study of binary collisions between quantum droplets formed by an attractive mixture of ultracold atoms. We distinguish two main outcomes of the collision, i.e. merging and separation, depending on the velocity of the colliding pair. The ... More

Coulomb cluster explosion boosted by an electrical pulse -- neutron source, diagnostic tool, and test of nuclear fusion efficiencyDec 21 2018Jan 26 2019To greatly enhance output of fusion-produced neutrons in a laser-initiated Coulomb explosion of $D$ clusters, we propose to accelerate $D^+$ ions by an electrical pulse to the energies where the $D^+ + D$ collision cross-section is the highest. With $D^+$ ... More

The Diamine Cation Is Not a Chemical Example Where Density Functional Theory FailsDec 20 2018In a recent communication, Weber and co-workers presented a surprising study on charge-localization effects in the N,N'-dimethylpiperazine (DMP+) diamine cation to provide a stringent test of density functional theory (DFT) methods. Within their study, ... More

Analysing the anisotropy in morphological evolution and readjustment effects in cluster-cluster aggregation of AuNPs using Shannon entropyDec 20 2018We have used information theory analogue of entropy, Shannon entropy, for estimating the variations during the isotropic and anisotropic AuNP fractal growth process. We have firstly applied the Shannon entropy on the simulated fractal aggregates obtained ... More

Inelastic scattering of photoelectrons from He nanodropletsDec 19 2018We present a detailed study of inelastic energy-loss collisions of photoelectrons emitted from He nanodroplets by tunable extreme ultraviolet (XUV) radiation. Using coincidence imaging detection of electrons and ions, we probe the lowest He droplet excited ... More

Highly efficient double ionization of mixed alkali dimers by intermolecular Coulombic decayDec 18 2018As opposed to purely molecular systems where electron dynamics proceed only through intramolecular processes, weakly bound complexes such as He droplets offer an environment where local excitations can interact with neighbouring embedded molecules leading ... More

Spatial separation of pyrrole and pyrrole-water clustersDec 14 2018We demonstrate the spatial separation of pyrrole and pyrrole(H$_2$O) clusters from the other atomic and molecular species in a supersonically-expanded beam of pyrrole and traces of water seeded in high-pressure helium gas. The experimental results are ... More

The N2O-CS2 dimer is cross-shapedDec 14 2018The infrared spectrum of the cross-shaped van der Waals complex N2O-CS2 is observed in the region of the N2O nu1 fundamental band (~2220 cm-1) using a tuneable diode laser to probe a pulsed supersonic slit jet expansion. Both 14N- and 15N-substituted ... More

Photoionization of Endohedrals with account of fullerenes polarizationDec 12 2018We have calculated photoionization cross-section of endohedral atoms A@CN. We took into account the polarizability of the fullerene electron shell CN that modifies the incoming photon beam and the one-electron wave functions of the caged atom A. We employ ... More

The virtual photon approximation for three-body interatomic Coulombic decayNov 23 2018Interatomic Coulombic decay (ICD) is a mechanism which allows microscopic objects to rapidly exchange energy. When the two objects are distant, the energy transfer between the donor and acceptor species takes place via the exchange of a virtual photon. ... More

BOUND and FIELD: programs for calculating bound states of interacting pairs of atoms and moleculesNov 22 2018Mar 14 2019The BOUND program calculates the bound states of a complex formed from two interacting particles using coupled-channel methods. It is particularly suitable for the bound states of atom-molecule and molecule-molecule Van der Waals complexes and for the ... More

Ultrafast Structural Dynamics of Photo-Reactions Revealed by Model-Independent X-ray Cross-Correlation AnalysisNov 19 2018We applied angular X-ray Cross-Correlation analysis (XCCA) to scattering images from a femtosecond resolution LCLS X-ray free-electron laser (XFEL) pump-probe experiment with solvated PtPOP ([Pt$_2$(P$_2$O$_5$H$_2$)$_4$]$^{4-}$) metal complex molecules. ... More

Measures of electronic-vibrational entanglement and quantum coherence in a molecular systemNov 19 2018We characterize both entanglement and quantum coherence in a molecular system by connecting the linear entropy of electronic-nuclear entanglement with Wigner-Yanase skew information measuring vibronic coherence and local quantum uncertainty on electronic ... More

(Meta-)stability and Core-Shell Dynamics of Gold Nanoclusters at Finite TemperatureNov 11 2018Gold nanoclusters have been the focus of numerous computational studies but an atomistic understanding of their structural and dynamical properties at finite temperature is far from satisfactory. To address this deficiency, we investigate gold nanoclusters ... More

The generation of ground state structures and electronic properties of ternary AlkTilNim clusters (k+l+m=4) from a two-stage DFT global searching approachOct 31 2018Structural and electronic properties of ternary clusters AlkTilNim, where k, l, and m are integers and k + l + m = 4 are investigated. These clusters are generated and studied by performing a two-stage density functional theory (DFT) calculations using ... More

Thermo-Density Coupling in PFC Type Models for the Study of Rapid CrystallizationOct 31 2018Nov 19 2018We self-consistently derive a formalism that couples a Phase Field Crystal (PFC) density field to thermal transport. It yields a theory for non-uniform transient temperature and density evolution, and includes local latent heat release during atomic rearrangements ... More

Auger-induced charge migrationOct 26 2018Novel perspectives of controlling molecular systems have recently arisen from the possibility of generating attosecond pulses in the ultraviolet regime and tailoring electron dynamics in its natural time scale. The cornerstone mechanism is the so-called ... More

Quantum control of molecular rotationOct 26 2018The angular momentum of molecules, or, equivalently, their rotation in three-dimensional space, is ideally suited for quantum control. Molecular angular momentum is naturally quantized, time evolution is governed by a well-known Hamiltonian with only ... More

Relative energetics of acetyl-histidine protomers with and without Zn2+ and a benchmark of energy methodsOct 24 2018We studied acetylhistidine (AcH), bare or microsolvated with a zinc cation by simulations in isolation. First, a global search for minima of the potential energy surface combining both, empirical and first-principles methods, is performed individually ... More

Variational approaches to quantum impurities: from the Fröhlich polaron to the angulonOct 24 2018Dec 14 2018Problems involving quantum impurities, in which one or a few particles are interacting with a macroscopic environment, represent a pervasive paradigm, spanning across atomic, molecular, and condensed-matter physics. In this paper we introduce new variational ... More

Breakdown of the spectator concept in low-electron-energy resonant decay processesOct 17 2018We suggest that low energy electrons, released by resonant decay processes, experience substantial scattering on the electron density of excited electrons, which remain a spectator during the decay. As a result, the angular emission distribution is altered ... More

Ionization of Ammonia Nanoices With Adsorbed Methanol MoleculesOct 12 2018Large ammonia clusters represent a model system of ices which are omnipresent throughout the space. The interaction of ammonia ices with other hydrogen-boding molecules such as methanol or water and their behavior upon an ionization are thus relevant ... More

Existence of a system of discrete volume-localized quantum levels for charged fullerenesOct 08 2018In the framework of a simple physical model, we demonstrate the existence of a system of discrete short-lifetime quantum levels for electrons in the potential well of the self-consistent field of charged fullerenes and onion-like structures. For electrons, ... More

Electronic quantum effect on hydrogen bond geometry in water dimerOct 03 2018During compression of a water dimer calculated with high-precision first-principles methods, the trends of H-bond and O-H bond lengths show quantum effect of the electronic structure. We found that the H-bond length keeps decreasing, while the O-H bond ... More

From planes to bowls: photodissociation of the bisanthenequinone cationSep 26 2018We present a combined experimental and theoretical study of the photodissociation of the bisanthenequinone (C28H12O2) cation, Bq+. The experiments show that, upon photolysis, the Bq+ cation does not dehydrogenate, but instead fragments through the sequential ... More

Efimov states of three unequal bosons in non-integer dimensionsSep 24 2018The Efimov effect for three bosons in three dimensions requires two infinitely large $s$-wave scattering lengths. We assume two identical particles with very large scattering lengths interacting with a third particle. We use a novel mathematical technique ... More

Time Delay in Electron-C60 Elastic Scattering in a Dirac Bubble Potential ModelSep 24 2018Within the framework of a Dirac bubble potential model for the C60 fullerene shell, we calculated the time delay in slow-electron elastic scattering by C60. It appeared that the time of transmission of an electron wave packet through the Dirac bubble ... More

Time-resolved double-resonance spectroscopy: Lifetime measurement of the $6\,^1Σ_g^+(7,31)$ electronic state of molecular sodiumSep 23 2018We report on the lifetime measurement of the $6\,^1\Sigma_g^+ (7,31)$ state of Na$_2$ molecules, produced in a heat-pipe oven, using a time-resolved spectroscopic technique. The $6\,^1\Sigma_g^+ (7,31)$ level was populated by two-step two-color double ... More

Infrared spectra of Rg1,2 - C6H6 complexes, Rg = He, Ne, ArSep 21 2018Infrared spectra of Rg1,2 - C6H6 complexes (Rg = He, Ne, Ar) are observed in the region of the nu12 fundamental of C6H6 using a pulsed supersonic jet expansion and a tunable optical parametric oscillator laser source. The mixed trimer He - Ne - C6H6 is ... More

Postponing the orthogonality catastrophe: efficient state preparation for electronic structure simulations on quantum devicesSep 14 2018Despite significant work on resource estimation for quantum simulation of electronic systems, the challenge of preparing states with sufficient ground state support has so far been largely neglected. In this work we investigate this issue in several systems ... More

Modeling near ground-state cooling of two-dimensional ion crystals in a Penning trap using electromagnetically induced transparencySep 14 2018Sep 18 2018Penning traps, with their ability to control planar crystals of tens to hundreds of ions, are versatile quantum simulators. Thermal occupations of the motional drumhead modes, transverse to the plane of the ion crystal, degrade the quality of quantum ... More

On the optimal basis set for electron dynamics in strong laser fields: The case of molecular ion H$^{+}_2$Sep 13 2018A clear understanding of the mechanisms that control the electron dynamics in strong laser field is still a challenge that requires to be interpreted by advanced theory. Development of accurate theoretical and computational methods, able to provide a ... More

Quantum dynamics of Rb atoms desorbing off the surface of He nanodropletsSep 13 2018The desorption of excited rubidium (Rb) atoms off the surface of helium (He) nanodroplets is studied in detail using femtosecond time-resolved photoion and photoelectron imaging spectroscopy in combination with quantum wave packet simulations. The good ... More

Accurate Quantum Logic Gates by Spin Echo in Rydberg AtomsSep 05 2018Scalable quantum computing is based on realizable accurate quantum gates. For neutral atoms, it is an outstanding challenge to design a high-fidelity two-qubit entangling gate without resorting to difficult techniques like shaping laser pulses or cooling ... More

Theory of the Rotating Polaron: Spectrum and Self-LocalizationSep 04 2018We study a quantum impurity possessing both translational and internal rotational degrees of freedom interacting with a bosonic bath. Such a system corresponds to a `rotating polaron', which can be used to model, e.g., a rotating molecule immersed in ... More

Impulsive laser-induced alignment of OCS molecules at FERMIAug 22 2018Aug 24 2018We demonstrate the experimental realization of impulsive alignment of carbonyl sulfide (OCS) molecules at the Low Density Matter Beamline (LDM) at the free-electron laser FERMI. OCS molecules in a molecular beam were impulsively aligned using 200 fs pulses ... More

Conical Intersections Induced by Quantum Light: Field-Dressed Spectra from the Weak to the Ultrastrong Coupling RegimesAug 14 2018A fundamental theoretical framework is formulated for the investigation of rovibronic spectra resulting from the coupling of molecules to one mode of the radiation field in an optical cavity. The approach involves the computation of (1) cavity-field-dressed ... More

Absolute and arbitrary orientation of single molecule shapesAug 14 2018DNA origami is a modular platform for the combination of molecular and colloidal components to create optical, electronic, and biological devices. Integration of such nanoscale devices with microfabricated connectors and circuits is challenging: large ... More

The Gregory-Newton Problem for Kissing Sticky SpheresAug 09 2018All possible non-isomorphic arrangements of 12 spheres kissing a central sphere (the Gregory-Newton problem) are obtained for the sticky-hard-sphere (SHS) model, and subsequently projected by geometry optimization onto a set of structures derived from ... More

Peculiar Behavior of Si Cluster Ions in Solid AlAug 08 2018A peculiar ion behavior is found in a Si cluster, moving with a speed of ~0.22c (c: speed of light) in a solid Al plasma: the Si ion, moving behind the forward moving Si ion closely in a several angstrom distance in the cluster, feels the wake field generated ... More

An efficient deterministic perturbation theory for selected configuration interaction methodsAug 06 2018The interplay between advances in stochastic and deterministic algorithms has recently led to development of interesting new selected configuration interaction (SCI) methods for solving the many body Schr\"{o}dinger equation. The performance of these ... More

The Gibbs ParadoxAug 06 2018The Gibbs Paradox is essentially a set of open questions as to how sameness of gases or fluids (or masses, more generally) are to be treated in thermodynamics and statistical mechanics. They have a variety of answers, some restricted to quantum theory ... More