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Instabilities of vortex-ring-bright coherent structures in harmonically trapped two-component three-dimensional Bose-Einstein condensates are studied numerically within the coupled Gross-Pitaevskii equations and interpreted analytically. Interestingly, the filled vortex core with a sufficiently large amount of the bright component is observed to reduce the parametric interval of stability of the vortex ring. We have identified the mechanisms of several linear instabilities and one nonlinear parametric instability in this connection. Two of the linear instabilities are qualitatively different from ones reported earlier, to our knowledge, and are associated with azimuthal modes of $m=0$ and $m=1$, i.e., deviations of the vortex from the stationary ring shape. Our nonlinear parametric resonance instability occurs between the $m=0$ and $m=2$ modes and signals the exchange of energy between them., Comment: 16 pages, 8 figures

The high cost of density functional theory has hitherto limited the ab initio prediction of equation of state (EOS). In this article, we employ a combination of large scale computing, advanced simulation techniques, and smart data science strategies to provide an unprecedented, ab initio performance analysis of the high explosive pentaerythritol tetranitrate (PETN). Comparison to both experiment and thermochemical predictions reveals important quantitative limitations of DFT for EOS prediction, and thus the assessment of high explosives. In particular, we find DFT predicts the energy of PETN detonation products to be systematically too high relative to the unreacted neat crystalline material, resulting in an underprediction of the detonation velocity, pressure, and temperature at the Chapman-Jouguet (CJ) state. The energetic bias can be partially accounted for by high-level electronic structure calculations of the product molecules. We also demonstrate a modeling strategy for mapping chemical composition across a wide parameter space with limited numerical data, the results of which suggest additional molecular species to consider in thermochemical modeling., Comment: 16 pages, 8 figures

Complex plasma mixtures with three or more components are often encountered in astrophysics or in inertial confinement fusion (ICF) experiments. For mixtures containing species with large differences in atomic number Z, the modeling needs to consider at the same time the kinetic theory for low-Z elements combined with the theory of strongly coupled plasma for high-Z elements, as well as all the intermediate situations that can appear in multi-component systems. For such cases, we study the pair distribution functions, self-diffusions, mutual diffusion and viscosity for ternary mixtures at extreme conditions. These quantities can be produced from first principles using orbital free molecular dynamics at the computational expense of very intensive simulations to reach good statistics. Utilizing the first-principles results as reference data, we assess the merit of a global analytic model for transport coefficients, Pseudo-Ions in Jellium (PIJ), based on an iso-electronic assumption ( iso-n e ). With a multi-component hypernetted-chain integral equation, we verify the quality of the iso-n e prescription for describing the static structure of the mixtures. This semi-analytical modeling compares well with the simulation results and allows one to consider plasma mixtures not accessible to simulations. Applications are given for the mix of materials in ICF experiments. A reduction of a multicomponent mixture to an effective binary mixture is also established in the hydrodynamic limit and compared with PIJ estimations for ICF relevant mixtures., Comment: 17 pages, 10 Figures

Using the Klein-Majda-Damodaran model of nearly-parallel vortex filaments, we construct vortex knots and links on a torus involving periodic boundary conditions and analyze their stability. For a special class of vortex knots -- toroidal knots -- we give a full characterization of both their energetic and dynamical stability. In addition to providing explicit expressions for the relevant waveforms, we derive explicit formulas for their stability boundaries. These include simple links and different realizations of a trefoil knot. It is shown that a ring of more than 7 filaments can potentially be stablized by giving it a slight twist and connecting neighbouring filaments on a torus. In addition to rings, (helical) filament lattice configurations are also considered and are found to be dynamically stable for all rotation frequencies and also energetically stable for sufficiently fast rotations. Numerical simulations are used to compare the Klein-Majda-Damodaran model with the full three-dimensional (3D) Gross-Pitaevskii equations as well as to confirm the analytical theory. Potential differences between the quasi-one-dimensional and the fully 3D description are also discussed.

Long-time existence of topologically nontrivial configurations of quantum vortices in the form of torus knots and links in trapped Bose-Einstein condensates is demonstrated numerically within the three-dimensional Gross-Pitaevskii equation with external anisotropic parabolic potential. We find out parametric domains near the trap anisotropy -- axial over planar frequency trapping ratio $\lambda\approx 1.5-1.6$ where the lifetime of such quasi-stationary rotating vortex structures is many hundreds of typical rotation times. This suggests the potential experimental observability of the structures. We quantify the relevant lifetimes as a function of the model parameters (e.g. $\lambda$) and initial condition parameters of the knot profile.

We present a multichannel model for elastic interactions, comprised of an arbitrary number of coupled finite square-well potentials, and derive semi-analytic solutions for its scattering behavior. Despite the model's simplicity, it is flexible enough to include many coupled short-ranged resonances in the vicinity of the collision threshold, as is necessary to describe ongoing experiments in ultracold molecules and lanthanide atoms. We also introduce a simple, but physically realistic, statistical ensemble for parameters in this model. We compute the resulting probability distributions of nearest-neighbor resonance spacings and analyze them by fitting to the Brody distribution. We quantify the ability of alternative distribution functions, for resonance spacing and resonance number variance, to describe the crossover regime. The analysis demonstrates that the multichannel square-well model with the chosen ensemble of parameters naturally captures the crossover from integrable to chaotic scattering as a function of closed channel coupling strength., Comment: 11 pages, 8 figures

In the present work, motivated by numerous recent experimental developments we revisit the dynamics of a single vortex ring in anisotropic harmonic traps. At the theoretical level, we start from a general Lagrangian dynamically capturing the evolution of a vortex ring and not only consider its spectrum of linearized excitations, but also explore the full nonlinear dynamical evolution of the ring as a vortical filament. The theory predicts that the ring is stable for $1 \leq \lambda \leq 2$, where $\lambda=\omega_z/\omega_r$ is the ratio of the trapping frequencies along the $z$ and $r$ axes, i.e., for spherical to slightly oblate condensates. We compare this prediction with direct numerical simulations of the full 3D Gross-Pitaevskii equation (GPE) capturing the linearization spectrum of the ring for different values of the chemical potential and as a function of the anisotropy parameter $\lambda$. We identify this result as being only asymptotically valid as the chemical potential $\mu \rightarrow \infty$, revealing how the stability interval narrows and, in particular, its upper bound decreases for finite $\mu$. Finally, we compare at the dynamical level the results of the GPE with the ones effectively capturing the ring dynamics, revealing the unstable evolution for different values of $\lambda$, as well as the good agreement between the two., Comment: Corrected citation, 10 pages and many fun figures

Topological materials are of interest to both fundamental science and advanced technologies, because topological states are robust with respect to perturbations and dissipation. Experimental detection of topological invariants is thus in great demand, but it remains extremely challenging. Ultrafast laser-matter interactions, and in particular high-harmonic generation (HHG), meanwhile, were proposed several years ago as tools to explore the structural and dynamical properties of various matter targets. Here we show that the high-harmonic emission signal produced by a circularly-polarized laser contains signatures of the topological phase transition in the paradigmatic Haldane model. In addition to clear shifts of the overall emissivity and harmonic cutoff, the high-harmonic emission shows a unique circular dichroism, which exhibits clear changes in behavior at the topological phase boundary. Our findings pave the way to understand fundamental questions about the ultrafast electron-hole pair dynamics in topological materials via non-linear high-harmonic generation spectroscopy., Comment: 9 pages including references, then 16 pages of Supplementary Material

We investigate the plasma enhancement of nuclear reactions in the intermediate coupling regime using orbital free molecular dynamics (OFMD) simulations. Mixtures of H-Cu and H-Ag serve as prototypes of simultaneous weak and strong couplings due to the charge asymmetry. Of particular importance is the partial ionization of Cu and Ag and the free electron polarization captured by OFMD simulations. By comparing a series of OFMD simulations at various concentrations and constant pressure to multi-component hyper netted chain (MCHNC) calculations of effective binary ionic mixtures (BIM), we set a general procedure for computing enhancement factors. The MCHNC procedure allows extension to very low concentrations (5% or less) and to very high temperatures (few keV) unreachable by the simulations. Enhancement factors for nuclear reactions rates extracted from the MCHNC approach are compared with the Salpeter theory in the weak and strong coupling regimes, and a new interpolation is proposed., Comment: 14 pages 9 figures 2 Tables

The validity of the widely used linear mixing approximation for the equations of state (EOS) of planetary ices is investigated at pressure-temperature conditions typical for the interior of Uranus and Neptune. The basis of this study are ab initio data ranging up to 1000 GPa and 20 000 K calculated via density functional theory molecular dynamics simulations. In particular, we calculate a new EOS for methane and EOS data for the 1:1 binary mixtures of methane, ammonia, and water, as well as their 2:1:4 ternary mixture. Additionally, the self-diffusion coefficients in the ternary mixture are calculated along three different Uranus interior profiles and compared to the values of the pure compounds. We find that deviations of the linear mixing approximation from the results of the real mixture are generally small; for the thermal EOS they amount to 4% or less. The diffusion coefficients in the mixture agree with those of the pure compounds within 20% or better. Finally, a new adiabatic model of Uranus with an inner layer of almost pure ices is developed. The model is consistent with the gravity field data and results in a rather cold interior ($\mathrm{T_{core}} \mathtt{\sim}$ 4000 K).

Orbital-free molecular dynamics simulations are used to benchmark two popular models for hot dense plasmas: the one component plasma (OCP) and the Yukawa model. A unified concept emerges where an effective OCP (eOCP) is constructed from the short-range structure of the plasma. An unambiguous ionization and the screening length can be defined and used for a Yukawa system, which reproduces the long range structure with finite compressibility. Similarly, the dispersion relation of longitudinal waves is consistent with the screened model at vanishing wavenumber but merges with the OCP at high wavenumber. Additionally, the eOCP reproduces the overall relaxation timescales of the correlation functions associated with ionic motion. In the hot dense regime, this unified concept of eOCP can be fruitfully applied to deduce properties such as the equation of state, ionic transport coefficients, and the ion feature in x-ray Thomson scattering experiments., Comment: 5 pages, 4 Figures and Supplemental with 1 Figure Accepted for publication in PRL, Physical Review Letters 2016

We present a study for the dispersion relation and character of the excitations of a single and two component Bose Einstein Condensate (BEC). We study the single component dispersion for a finite BEC system and look at examples of quasiparticles to understand and characterize the dispersion relation. Next we present the dispersion relation for a two component BEC in both the miscible and immiscible parameter regimes. Then we present examples of the quasiparticles for both regimes.

We present analysis of the excitation spectrum for a 2 component quasi2D Bose Einstein Condensate. We study how the character of the excitations change across the miscible to immiscible phase transition. We find that the bulk excitations are typical of a single-component BEC with the addition of interface bending excitations. We study how these excitations change as a function of the interaction strength.

We consider a trapped quasi2D dipolar Bose Einstein condensate (q2D DBEC) with a polariza- tion tilted into the plane of motion. We show that by tilting the polarization axis, the coherence properties are anisotropic. Such a system will have density fluctuations whose amplitude strongly depend on their trap location relative to the polarization axis. Additionally, interference contrast will also be anisotropic despite an isotropic density profile. The anisotropy is related to a roton like mode that becomes unstable and supports local collapse along the polarization axis.

We characterize the immiscibility-miscibility transition (IMT) of a two-component Bose-Einstein condensate (BEC) with dipole-dipole interactions. In particular, we consider the quasi-two dimensional geometry, where a strong trapping potential admits only zero-point motion in the trap direction, while the atoms are more free to move in the transverse directions. We employ the Bogoliubov treatment of the two-component system to identify both the well-known long-wavelength IMT in addition to a roton-like IMT, where the transition occurs at finite-wave number and is reminiscent of the roton softening in the single component dipolar BEC. Additionally, we verify the existence of the roton IMT in the fully trapped, finite systems by direct numerical simulation of the two-component coupled non-local Gross-Pitaevskii equations., Comment: 13 pages, 2 columns, 9 figures

We use the Bogoliubov theory of Bose-Einstein condensation to study the properties of dipolar particles (atoms or molecules) confined in a uniform two-dimensional geometry at zero temperature. We find equilibrium solutions to the dipolar Gross-Pitaevskii equation and the Bogoliubov-de Gennes equations. Using these solutions we study the effects of quantum fluctuations in the system, particularly focussing on the instability point, where the roton feature in the excitation spectrum touches zero. Specifically, we look at the behaviour of the noncondensate density, the phase fluctuations, and the density fluctuations in the system. Near the instability, the density-density correlation function shows a particularly intriguing oscillatory behaviour. Higher order correlation functions display a distinct hexagonal lattice pattern formation, demonstrating how an observation of broken symmetry can emerge from a translationally symmetric quantum state., Comment: 9 pages, 7 figures

We present finite temperature analysis of a quasi2D dipolar gas. To do this, we use the Hartree Fock Bogoliubov method within the Popov approximation. This formalism is a set of non-local equations containing the dipole-dipole interaction and the condensate and thermal correlation functions, which are solved self-consistently. We detail the numerical method used to implement the scheme. We present density profiles for a finite temperature dipolar gas in quasi2D, and compare these results to a gas with zero-range interactions. Additionally, we analyze the excitation spectrum and study the impact of the thermal exchange.

We study two body dipolar scattering in two dimensions with a tilted polarization axis. This tilt reintroduces the anisotropic interaction in a controllable manner. As a function of this polarization angle we present the scattering results in both the threshold and semi-classical regimes. We find a series of resonances as a function of the angle which allows the scattering to be tuned. However the character of the resonances varies strongly as a function angle. Additionally we study the properties of the molecular bound states as a function of the polarization angle.

We study the superfluid character of a dipolar Bose-Einstein condensate (DBEC) in a quasi-two dimensional (q2D) geometry. In particular, we allow for the dipole polarization to have some non-zero projection into the plane of the condensate so that the effective interaction is anisotropic in this plane, yielding an anisotropic dispersion for propagation of quasiparticles. By performing direct numerical simulations of a probe moving through the DBEC, we observe the sudden onset of drag or creation of vortex-antivortex pairs at critical velocities that depend strongly on the direction of the probe's motion. This anisotropy emerges because of the anisotropic manifestation of a roton-like mode in the system., Comment: 4+ pages, 3 figures

We study two body dipolar scattering with one dimension of confinement. We include the effects of confinement by expanding this degree of freedom in harmonic oscillator states. We then study the properties of the resulting multi-channel system. We study the adiabatic curves as a function of D/l, the ratio of the dipolar and confinement length scales. There is no dipolar barrier for this system when D/l < 0.34. We also study the WKB tunneling probability as a function of D/l and scattering energy. This can be used to estimate the character of the scattering., Comment: 6 pages 5 fig

We characterize the long range dipolar scattering in 2-dimensions. We use the analytic zero energy wavefunction including the dipolar interaction; this solution yields universal dipolar scattering properties in the threshold regime. We also study the semi-classical dipolar scattering and find universal dipolar scattering for this energy regime. For both energy regimes, we discuss the validity of the universality and give physical examples of the scattering., Comment: 4 pages 4 figures

We explore the impact of the short range interaction on the scattering of ground state polar molecules, and study the transition from a weak to strong dipolar scattering over an experimentally reasonable range of energies and electric field values. In the strong dipolar limit, the scattering scales with respect to a dimensionless quantity defined by mass, induced dipole moment, and collision energy. The scaling has implications for all quantum mechanical dipolar scattering, and therefore this universal dipolar scaling provides estimates of scattering cross sections for any dipolar system., Comment: 4 pages, 2 figures

We explore the total cross section of ground state polar molecules in an electric field at various energies, focusing on RbCs and RbK. An external electric field polarizes the molecules and induces strong dipolar interactions leading to non-zero partial waves contributing to the scattering even as the collision energy goes to zero. This results in the need to compute scattering problems with many different values of total M to converge the total cross section. An accurate and efficient approximate total cross section is introduced and used to study the low field temperature dependence. To understand the scattering of the polar molecules we compare a semi-classical cross section with quantum unitarity limit. This comparison leads to the ability to characterize the scattering based on the value of the electric field and the collision energy., Comment: Accepted PRA, 10 pages, 5 figures

We propose a method for controlling a class of low temperature chemical reactions. Specifically, we show the hydrogen abstraction channel in the reaction of formaldehyde (H$_{2}$CO) and the hydroxyl radical (OH) can be controlled through either the molecular state or an external electric field. We also outline experiments for investigating and demonstrating control over this important reaction. To this end, we report the first Stark deceleration of the H$_{2}$CO molecule. We have decelerated a molecular beam of H$_{2}$CO essentially to rest, producing cold molecule packets at a temperature of 100 mK with a few million molecules in the packet at a density of $\sim10^{6}$ cm$^{-3}$.

We present first steps toward understanding the ultracold scattering properties of polar molecules in strong electric field-seeking states. We have found that the elastic cross section displays a quasi-regular set of potential resonances as a function of the electric field, which potentially offers intimate details about the inter-molecular interaction. We illustrate these resonances in a ``toy'' model composed of pure dipoles, and in more physically realistic systems. To analyze these resonances, we use a simple WKB approximation to the eigenphase, which proves both reasonably accurate and meaningful. A general treatment of the Stark effect and dipolar interactions is also presented.

We test a non equilibrium approach to study the behavior of a Bose-Fermi mixture of alkali atoms in the presence of a Feshbach resonance between bosons and fermions. To this end we derive the Hartree-Fock-Bogoliubov (HFB) equations of motion for, the interacting system. This approach has proven very successful in the study of resonant systems composed of Bose particles and Fermi particles. However, when applied to a Bose-Fermi mixture, the HFB theory fails to identify even the correct binding energy of molecules in the appropriate limit. Through a more rigorous analysis we are able to ascribe this difference to the peculiar role that bosonic depletion plays in the Bose-Fermi pair correlation, which is the mechanism through which molecules are formed. We therefore conclude that molecular formation in Bose-Fermi mixtures is driven by three point and higher order correlations in the gas, unlike any other resonant system studied in the context of ultra-cold atomic physics.

We consider cold collisions of OH molecules in the $^2\Pi_{3/2}$ grounds state, under the influnce of a magnetic field. We find that modest fields of several thousand gauss can act to suppress inelastic collisions of weak-field seeking states by two orders of magnitude. We attribute this suppression to two factors: (i) An indirect coupling of the entrance and the exit channel, in contrast to the effect of an applied electric field; and (ii) the realtive motion of the entrance and exit scattering thresholds. In view of these results, magnetic trapping of OH may prove feasible.