Search results for "Molecular physics"
showing 10 items of 5665 documents
Comparative theoretical study of the Ag–MgO (100) and (110) interfaces
1999
We have calculated the atomic and electronic structures of Ag–MgO(100) and (110) interfaces using a periodic (slab) model and an ab initio Hartree–Fock approach with a posteriori electron correlation corrections. The electronic structure information includes interatomic bond populations, effective charges, and multipole moments of ions. This information is analyzed in conjunction with the interface binding energy and the equilibrium distances for both interfaces for various coverages. There are significant differences between partly covered surfaces and surfaces with several layers of metal, and these can be understood in terms of electrostatics and the electron density changes. For complet…
Work fluctuations in bosonic Josephson junctions
2016
We calculate the first two moments and full probability distribution of the work performed on a system of bosonic particles in a two-mode Bose-Hubbard Hamiltonian when the self-interaction term is varied instantaneously or with a finite-time ramp. In the instantaneous case, we show how the irreversible work scales differently depending on whether the system is driven to the Josephson or Fock regime of the bosonic Josephson junction. In the finite-time case, we use optimal control techniques to substantially decrease the irreversible work to negligible values. Our analysis can be implemented in present-day experiments with ultracold atoms and we show how to relate the work statistics to that…
Quantum-state transfer in staggered coupled-cavity arrays
2015
We consider a coupled-cavity array, where each cavity interacts with an atom under the rotating-wave approximation. For a staggered pattern of inter-cavity couplings, a pair of field normal modes each bi-localized at the two array ends arise. A rich structure of dynamical regimes can hence be addressed depending on which resonance condition between the atom and field modes is set. We show that this can be harnessed to carry out high-fidelity quantum-state transfer (QST) of photonic, atomic or polaritonic states. Moreover, by partitioning the array into coupled modules of smaller length, the QST time can be substantially shortened without significantly affecting the fidelity.
Dynamical learning of a photonics quantum-state engineering process
2021
Abstract. Experimental engineering of high-dimensional quantum states is a crucial task for several quantum information protocols. However, a high degree of precision in the characterization of the noisy experimental apparatus is required to apply existing quantum-state engineering protocols. This is often lacking in practical scenarios, affecting the quality of the engineered states. We implement, experimentally, an automated adaptive optimization protocol to engineer photonic orbital angular momentum (OAM) states. The protocol, given a target output state, performs an online estimation of the quality of the currently produced states, relying on output measurement statistics, and determine…
Use of Density Functional Based Tight Binding Methods in Vibrational Circular Dichroism.
2018
Vibrational circular dichroism (VCD) is a spectroscopic technique used to resolve the absolute configuration of chiral systems. Obtaining a theoretical VCD spectrum requires computing atomic polar and axial tensors on top of the computationally demanding construction of the force constant matrix. In this study we evaluated a VCD model in which all necessary quantities are obtained with density functional based tight binding (DFTB) theory. The analyzed DFTB parametrizations fail at providing accurate vibrational frequencies and electric dipole gradients but yield reasonable normal modes at a fraction of the computational cost of density functional theory (DFT). Thus, by applying DFTB in comp…
Discrete spectral incoherent solitons in nonlinear media with noninstantaneous response
2011
International audience; We show theoretically that nonlinear optical media characterized by a finite response time may support the existence of discrete spectral incoherent solitons. The structure of the soliton consists of three incoherent spectral bands that propagate in frequency space toward the low-frequency components in a discrete fashion and with a constant velocity. Discrete spectral incoherent solitons do not exhibit a confinement in the space-time domain, but exclusively in the frequency domain. The kinetic theory describes in detail all the essential properties of discrete spectral incoherent solitons: A quantitative agreement has been obtained between simulations of the kinetic…
Effect of space charge on the negative oxygen flux during reactive sputtering
2017
Negative ions often play a distinctive role in the phase formation during reactive sputter deposition. The path of these high energetic ions is often assumed to be straight. In this paper, it is shown that in the context of reactive magnetron sputtering space charge effects are decisive for the energetic negative ion trajectories. To investigate the effect of space charge spreading, reactive magnetron sputter experiments were performed in compound mode with target materials that are expected to have a high secondary ion emission yield (MgO and CeO2). By the combination of energy flux measurements, and simulations, a quantitative value for the negative oxygen ion yield can be derived.
Coloration mechanism of electrochromic Na x WO3 thin films
2019
International audience; The coloration mechanism of tungsten trioxide (WO3) upon insertion of alkali ions is still under debate after several decades of research. This Letter provides new insights into the reversible insertion and coloration mechanisms of Na+ ions in WO3 thin films sputter-deposited on ITO/glass substrates. A unique model based on a constrained spline approach was developed and applied to draw out ε1+iε2 from spectroscopic ellipsometry data from 0.6 to 4.8 eV whatever the state of the electrochromic active layer, i.e. as-deposited, colored or bleached. It is shown that electrochemically intercalated sodium-tungsten trioxide, NaxWO3 (x=0.1, 0.2, 0.35), exhibits an absorption…
Irradiation effects in CaF2probed by Raman scattering
2016
The formation conditions and dynamics of Ca colloids and point defects that appear in irradiated single crystals of CaF2 were investigated by Raman spectroscopy. The intensity changes in the Raman spectra because of the presence of different concentrations of point defects and Ca colloids that emerged in CaF2 after irradiation with 2.2 GeV Au ions were used to study their distribution and stability under illumination with three laser wavelengths (473, 532 and 633 nm) at different output powers (2 to 200 mW). A damage saturation at a fluence of 6 × 1011 ion cm−2 was observed. The dependence of the spectral changes on the ion fluence can be described by a core/halo damage cross-section model.…
Dielectric response of BaTiO3 electronic states under AC fields via microsecond time-resolved X-ray absorption spectroscopy
2021
Abstract For the first time, the dielectric response of a BaTiO 3 thin film under an AC electric field is investigated using microsecond time-resolved X-ray absorption spectroscopy at the Ti K-edge in order to clarify correlated contributions of each constituent atom on the electronic states. Intensities of the pre-edge e g peak and shoulder structure just below the main edge increase with an increase in the amplitude of the applied electric field, whereas that of the main peak decreases in an opposite manner. Based on the multiple scattering theory, the increase and decrease of the e g and main peaks are simulated for different Ti off-center displacements. Our results indicate that these s…