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Full quantum mechanical analysis of atomic three-grating Mach-Zehnder interferometry

Atomic three-grating Mach-Zehnder interferometry constitutes an important tool to probe fundamental aspects of the quantum theory. There is, however, a remarkable gap in the literature between the oversimplified models and robust numerical simulations considered to describe the corresponding experiments. Consequently, the former usually lead to paradoxical scenarios, such as the wave-particle dual behavior of atoms, while the latter make difficult the data analysis in simple terms. Here these issues are tackled by means of a simple grating working model consisting of evenly-spaced Gaussian slits. As is shown, this model suffices to explore and explain such experiments both analytically and numerically, giving a good account of the full atomic journey inside the interferometer, and hence contributing to make less mystic the physics involved. More specifically, it provides a clear and unambiguous picture of the wavefront splitting that takes place inside the interferometer, illustrating how the momentum along each emerging diffraction order is well defined even though the wave function itself still displays a rather complex shape. To this end, the local transverse momentum is also introduced in this context as a reliable analytical tool. The splitting, apart from being a key issue to understand atomic Mach-Zehnder interferometry, also demonstrates at a fundamental level how wave and particle aspects are always present in the experiment, without incurring in any contradiction or interpretive paradox. On the other hand, at a practical level, the generality and versatility of the model and methodology presented, makes them suitable to attack analogous problems in a simple manner after a convenient tuning.

physics.atom-ph↗

AMBiT: A program for high-precision relativistic atomic structure calculations

We present the AMBiT software package for general atomic structure calculations. This software implements particle-hole configuration interaction with many-body perturbation theory (CI+MBPT) for fully relativistic calculations of atomic energy levels, electric- and magnetic-multipole transition matrix elements, g-factors and isotope shifts. New numerical methods and modern high-performance computing techniques employed by this software allow for the calculation of open-shell systems with many valence-electrons ($N > 5$) to a high degree of accuracy and in a highly computationally efficient manner.

physics.atom-ph↗

MOLSCAT: a program for non-reactive quantum scattering calculations on atomic and molecular collisions

MOLSCAT is a general-purpose program for quantum-mechanical calculations on nonreactive atom-atom, atom-molecule and molecule-molecule collisions. It constructs the coupled-channel equations of atomic and molecular scattering theory, and solves them by propagating the wavefunction or log-derivative matrix outwards from short range to the asymptotic region. It then applies scattering boundary conditions to extract the scattering matrix (S matrix). Built-in coupling cases include atom + rigid linear molecule, atom + vibrating diatom, atom + rigid symmetric top, atom + asymmetric or spherical top, rigid diatom + rigid diatom, rigid diatom + asymmetric top, and diffractive scattering of an atom from a crystal surface. Interaction potentials may be specified either in program input (for simple cases) or with user-supplied routines. For the built-in coupling cases, MOLSCAT can loop over partial wave (or total angular momentum) to calculate elastic and inelastic cross integral sections and spectroscopic line-shape cross sections. Post-processors are available to calculate differential cross sections, transport, relaxation and Senftleben-Beenakker cross sections, and to fit the parameters of scattering resonances. MOLSCAT also provides an interface for plug-in routines to specify coupling cases (Hamiltonians and basis sets) that are not built in; plug-in routines are supplied to handle collisions of a pair of alkali-metal atoms with hyperfine structure in an applied magnetic field. For low-energy scattering, MOLSCAT can calculate scattering lengths and effective ranges and can locate and characterize scattering resonances as a function of an external variable such as the magnetic field.

physics.chem-ph↗

BOUND and FIELD: programs for calculating bound states of interacting pairs of atoms and molecules

The 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 near-threshold bound states that are important in ultracold physics. It uses a basis set for all degrees of freedom except $R$, the separation of the centres of mass of the two particles. The Schrödinger equation is expressed as a set of coupled equations in $R$. Solutions of the coupled equations are propagated outwards from the classically forbidden region at short range and inwards from the classically forbidden region at long range, and matched at a point in the central region. Built-in coupling cases include atom + rigid linear molecule, atom + vibrating diatom, atom + rigid symmetric top, atom + asymmetric or spherical top, rigid diatom + rigid diatom, and rigid diatom + asymmetric top. Both programs provide an interface for plug-in routines to specify coupling cases (Hamiltonians and basis sets) that are not built in. With appropriate plug-in routines, BOUND can take account of the effects of external electric, magnetic and electromagnetic fields, locating bound-state energies at fixed values of the fields. The related program FIELD uses the same plug-in routines and locates values of the fields where bound states exist at a specified energy. As a special case, it can locate values of the external field where bound states cross scattering thresholds and produce zero-energy Feshbach resonances. Plug-in routines are supplied to handle the bound states of a pair of alkali-metal atoms with hyperfine structure in an applied magnetic field.

physics.chem-ph↗

Relativistic coupled cluster calculations of spectroscopic and chemical properties for element 120

The coupled cluster calculations with accounting for relativistic effects to study spectroscopic and chemical properties of element 120 (E120) are performed. Similar calculations for Ba are also done and they are in a good agreement with the experimental data. Dissociation energies of diatomic X-H and X-Au molecules, where X=E120, Ba, are calculated; for E120 they are found to be $1.5\div2$ times smaller than those for Ba.

physics.chem-ph↗

On the general theory of bound state spectra in the Coulomb few- and many-body systems

Based on the fact that the Hamiltonians of the Coulomb many-particle systems are always factorized we develop the two different approaches for analytical solution of the Schrödinger equation written for arbitrary few- and many-particle Coulomb systems. The first approach is the matrix factorization method. Another method is based on the $D^{+}-$series of representations of the hyper-radial O(2,1)-algebra. The both these methods allow us to obtain the closed analytical formulas for the bound state energies in an arbitrary many-particle Coulomb system.

physics.atom-ph↗

Asymptotic and interpolation series for the Coulomb three-body systems with unit charges

Accurate mass-interpolation and mass-asymptotic formulas are derived for one- and two-center three-body ions with unit charges. The derived formulas are applied to predict accurate numerical values of the total energies of the ground (bound) $1^{1}S(L = 0)-$states in one-center atomic ions $X^{+} e^{-} e^{-}$ and analogous ground (bound) $1 s σ-$states in the two-center, quasi-adiabatic (or quasi-molecular) $X^{+} X^{+} e^{-}$ ions. We also discuss a few problems which currently remain unsolved for the $Q^{-1}$ expansions constructed for the ground (bound) states in few-electron atoms and ions.

physics.atom-ph↗

The Sagnac effect: 20 years of development in matter-wave interferometry

Since the first atom interferometry experiments in 1991, measurements of rotation through the Sagnac effect in open-area atom interferometers has been studied. These studies have demonstrated very high sensitivity which can compete with state-of-the-art optical Sagnac interferometers. Since the early 2000s, these developments have been motivated by possible applications in inertial guidance and geophysics. Most matter-wave interferometers that have been investigated since then are based on two-photon Raman transitions for the manipulation of atomic wave packets. Results from the two most studied configurations, a space-domain interferometer with atomic beams and a time-domain interferometer with cold atoms, are presented and compared. Finally, the latest generation of cold atom interferometers and their preliminary results are presented.

physics.atom-ph↗

Bayesian inference of inaccuracies in radiation transport physics from inertial confinement fusion experiments

First principles microphysics models are essential to the design and analysis of high energy density physics experiments. Using experimental data to investigate the underlying physics is also essential, particularly when simulations and experiments are not consistent with each other. This is a difficult task, due to the large number of physical models that play a role, and due to the complex (and as a result, noisy) nature of the experiments. This results in a large number of parameters that make any inference a daunting task; it is also very important to consistently treat both experimental and prior understanding of the problem. In this paper we present a Bayesian method that includes both these effects, and allows the inference of a set of modifiers which have been constructed to give information about microphysics models from experimental data. We pay particular attention to radiation transport models. The inference takes into account a large set of experimental parameters and an estimate of the prior knowledge through a modified $χ^{2}$ function, which is minimised using an efficient genetic algorithm. Both factors play an essential role in our analysis. We find that although there is evidence of inaccuracies in off-line calculations of X ray drive intensity and Ge $L$ shell absorption, modifications to radiation transport are unable to reconcile differences between 1D HYDRA simulations and the experiment.

physics.plasm-ph↗

Modified binary encounter Bethe model for electron-impact ionization

Theoretical expressions for ionization cross sections by electron impact based on the binary encounter Bethe (BEB) model, valid from ionization threshold up to relativistic energies, are proposed. The new modified BEB (MBEB) and its relativistic counterpart (MRBEB) expressions are simpler than the BEB (nonrelativistic and relativistic) expressions because they require only one atomic parameter, namely the binding energy of the electrons to be ionized, and use only one scaling term for the ionization of all sub-shells. The new models are used to calculate the K-, L- and M-shell ionization cross sections by electron impact for several atoms with Z from 6 to 83. Comparisons with all, to the best of our knowledge, available experimental data show that this model is as good or better than other models, with less complexity.

physics.atom-ph↗

Space charge and collective oscillation of ion cloud in a linear Paul trap

The presence of charged particles in an ion trap modifies the harmonic trapping potential in which they are trapped, leading to observed shifts in secular frequency as well as appearance of collective oscillation. In a linear trap geometry, both of these effects have been observed under different trapping conditions using narrow non-linear resonance and external excitation. The observations have been modeled with minimal fitting parameter showing good agreement with results obtained. The space charge in our experiment plays an important role in terms of criticality of the onset of collective oscillation.

physics.atom-ph↗

Atomistic-to-Continuum Multiscale Modeling with Long-Range Electrostatic Interactions in Ionic Solids

We present a multiscale atomistic-to-continuum method for ionic crystals with defects. Defects often play a central role in ionic and electronic solids, not only to limit reliability, but more importantly to enable the functionalities that make these materials of critical importance. Examples include solid electrolytes that conduct current through the motion of charged point defects, and complex oxide ferroelectrics that display multifunctionality through the motion of domain wall defects. Therefore, it is important to understand the structure of defects and their response to electrical and mechanical fields. A central hurdle, however, is that interactions in ionic solids include both short-range atomic interactions as well as long-range electrostatic interactions. Existing atomistic-to-continuum multi-scale methods, such as the Quasicontinuum method, are applicable only when the atomic interactions are short-range. In addition, empirical reductions of quantum mechanics to density functional models are unable to capture key phenomena of interest in these materials. To address this open problem, we develop a multiscale atomistic method to coarse-grain the long-range electrical interactions in ionic crystals with defects. In these settings, the charge density is rapidly varying, but in an almost-periodic manner. The key idea is to use the polarization density field as a multiscale mediator that enables efficient coarse-graining by exploiting the almost-periodic nature of the variation. In regions far from the defect, where the crystal is close-to-perfect, the polarization field serves as a proxy that enables us to avoid accounting for the details of the charge variation. We combine this approach for long-range electrostatics with the standard Quasicontinuum method for short-range interactions to achieve an efficient multiscale atomistic-to-continuum method.

cond-mat.mes-hall↗

Traveling-wave deceleration of SrF molecules

We report on the production, deceleration and detection of a SrF molecular beam. The molecules are captured from a supersonic expansion and are decelerated in the X$^2Σ^+ (v=0, N=1)$ state. We demonstrate the removal of up to 40% of the kinetic energy with a 2 meter long modular traveling-wave decelerator. Our results demonstrate a crucial step towards the preparation of ultracold gases of heavy diatomic molecules for precision spectroscopy.

physics.atom-ph↗

$B\,^1Σ^{+}_{u}$ and $EF\,^{1}Σ^{+}_{g}$ level energies of D$_{2}$

Accurate absolute level energies of the $B\,^1Σ^{+}_{u}$, $v=0-8, N$ and $EF\,^{1}Σ^{+}_{g}$, $v=0-21, N$ rovibrational quantum states of molecular deuterium are derived by combining results from a Doppler-free two-photon laser excitation study on several lines in the $EF\,{}^{1}Σ_{g}^{+}-X\,{}^{1}Σ_{g}^{+}$ (0,0) band, with results from a Fourier-transform spectroscopic emission study on a low-pressure hydrogen discharge. Level energy uncertainties as low as 0.0005 cm$^{-1}$ are obtained for some low-lying $E\,^{1}Σ^{+}_{g}$ inner-well rovibrational levels, while uncertainties for higher-lying rovibrational levels and those of the $F\,^{1}Σ^{+}_{g}$ outer-well states are nominally 0.005 cm$^{-1}$. Level energies of $B\,^1Σ^{+}_{u}$ rovibrational levels, for $v \leq 8$ and $N \leq 10$ are determined at an accuracy of 0.001 cm$^{-1}$. Computed wavelengths of D$_2$ Lyman transitions in the $B\,^1Σ^{+}_{u}-X\,^{1}Σ^{+}_{g}$ ($v,0$) bands are also tabulated for future applications.

physics.atom-ph↗

Visible and Ultraviolet Laser Spectroscopy of ThF

The molecular ion ThF$^+$ is the species to be used in the next generation of search for the electron's Electric Dipole Moment (eEDM) at JILA. The measurement requires creating molecular ions in the eEDM sensitive state, the rovibronic ground state $^3Δ_1$, $v^+=0$, $J^+=1$. Survey spectroscopy of neutral ThF is required to identify an appropriate intermediate state for a Resonance Enhanced Multi-Photon Ionization (REMPI) scheme that will create ions in the required state. We perform broadband survey spectroscopy (from 13000 to 44000~cm$^{-1}$) of ThF using both Laser Induced Fluorescence (LIF) and $1+1'$ REMPI spectroscopy. We observe and assign 345 previously unreported vibronic bands of ThF. We demonstrate 30\% efficiency in the production of ThF$^+$ ions in the eEDM sensitive state using the $Ω= 3/2$ [32.85] intermediate state. In addition, we propose a method to increase the aforementioned efficiency to $\sim$100\% by using vibrational autoionization via core-nonpenetrating Rydberg states, and discuss theoretical and experimental challenges. Finally, we also report 83 vibronic bands of an impurity species, ThO.

physics.chem-ph↗

Inner-shell excitation in the YbF molecule and its impact on laser cooling

The YbF molecule is a sensitive system for measuring the electron's electric dipole moment. The precision of this measurement can be improved by direct laser cooling of the molecules to ultracold temperature. However, low-lying electronic states arising from excitation of a 4f electron may hinder laser cooling. One set of these "4f hole" states lies below the $A^2Π_{1/2}$ excited state used for laser cooling, and radiative decay to these intermediate levels, even with branching ratios as small as $10^{-5}$, can be a hindrance. Other 4f hole states lie very close to the $A^2Π_{1/2}$ state, and a perturbation results in states of mixed character that are involved in the laser cooling cycle. This perturbation may enhance the loss of molecules to states outside of the laser cooling cycle. We model the perturbation of the $A^2Π_{1/2}$ state to determine the strength of the coupling between the states, the de-perturbed potential energy curves, and the radiative branching ratios to various vibrational levels of the ground state, $X ^{2}Σ^+$. We use electronic structure calculations to characterise the 4f hole states and the strengths of transitions between these states and the $A^2Π_{1/2}$ and $X ^{2}Σ^+$ states. We identify a leak out of the cooling cycle with a branching ratio of roughly $5 \times 10^{-4}$, dominated by the contribution of the ground state configuration in a 4f hole state. Finally, we assess the impact of these results for laser cooling of YbF and molecules with similar structure.

physics.atom-ph↗

Cascade emission in electron beam ion trap plasma

We present investigation of the influence of cascade emission to the formation of spectra from plasma created by electron beam ion trap (EBIT) in electron trapping mode. It has been shown that cascade emission can play an important role in the formation of spectra from the EBIT plasma. Process of the cascade emission takes place when ion having cycloidal orbit leaves electron beam where coronal approximation is applicable. Thus both processes - excitation from ground or metastable levels and cascade emission - take part in the population of levels. Demonstration is based on the investigation of $W^{13+}$ spectra. The present investigation helps to resolve long-standing discrepancies; in particular, the present structure of $W^{13+}$ spectra is in good agreement with measurements on electron beam ion trap. Lines in the experimental spectra are identified as $4f^{13} 5s 5p \rightarrow 4f^{13} 5s^{2}$ and $4f^{12} 5s 5p^{2} \rightarrow 4f^{12} 5s^{2} 5p$ transitions from Dirac-Fock-Slater calculations.

physics.atom-ph↗

High sensitivity Cavity Ring Down spectroscopy of 18O enriched carbon dioxide between 5850 and 7000 cm-1: Part III-Analysis and theoretical modeling of the 12C17O2, 16O12C17O, 17O12C18O, 16O13C17O and 17O13C18O spectra

More than 19,700 transitions belonging to 11 isotopologues of carbon dioxide have been assigned in the room temperature absorption spectrum of highly 18O enriched carbon dioxide recorded by very high sensitivity CW-Cavity Ring Down spectroscopy between 5851 and 6990 cm-1 (1.71-1.43 \mum). This third and last report is devoted to the analysis of the bands of five 17O containing isotopologues present at very low concentration in the studied spectra: 16O12C17O, 17O12C18O, 16O13C17O, 17O13C18O and 12C17O2 (627, 728, 637, 738 and 727 in short hand notation). On the basis of the predictions of effective Hamiltonian models, a total of 1759, 1786, 335, 273 and 551 transitions belonging to 24, 24, 5, 4 and 7 bands were rovibrationally assigned for 627, 728, 637, 738 and 727, respectively. For comparison, only five bands were previously measured in the region for the 728 species. All the identified bands belong to the \deltaP=8 and 9 series of transitions, where P=2V1+V2+3V3 is the polyad number (Vi are vibrational quantum numbers). The band-by-band analysis has allowed deriving accurate spectroscopic parameters of 61 bands from a fit of the measured line positions. Two interpolyad resonance perturbations were identified.

physics.atom-ph↗