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In search of substrates for adsorption of He atoms allowing for novel quantum phases in restricted geometry we study the case of borophane. We focus on two allotropes of borophane, alpha-4H and Rect-2H. With a suitable Density Functional Theory we characterize the adsorption potential of a He atom on such crystalline substrates finding its corrugation, the preferential adsorption sites and the energy barrier between sites. Rect-2H borophane is particularly interesting due to thepresence of ridges in the adsorption potential with modest energy barriers in one direction of the basal plane and much higher barrier in the orthogonal direction, thus forming channels for motion of the adsorbed atoms. We study the adsorption of He-4 on Rect-2H borophane using Path Integral Monte Carlo simulations. In the first adsorbed layer the He-4 atoms are rather delocalized along a channel with no exchanges between channels. This strong anisotropy is present also in the first few additional adsorption layers of He-4 with presence of ordered and of disordered regions. In the second and the fifth layers at low temperature we find superfluidity on the length scale of the simulated systems. In the second layer the superfluidity is one-dimensional along the grooves. In the fifth layer the state is a strongly anisotropic two-dimensional superfluid at low coverage, with a crossover to an isotropic one at layer completion. Starting from the sixth layer the adsorbed He-4 film evolves toward a three-dimensional superfluid. Our main prediction is that Rect-2H borophane as a substrate will allow to probe 1D superfluidity in the second absorption layer, as well as the evolution from a 2D anisotropic superfluid to an isotropic one in the fifth layer, and eventually the onset of 3D superfluidity for higher coverages., Comment: 13 pages, 17 figures

Superfluids with strong spatial modulation can be experimentally produced in the area of cold atoms under the influence of optical lattices. Here we address $^{87}$Rb bosons at T=0 K in a flat geometry under the influence of a periodic potential with the Gross-Pitaevskii theory. The statics and dynamics of vortex excitations are studied in the case of one dimensional (1D) and of two dimensional (2D) optical lattices, as function of the intensity of the optical lattice. We compute how the vortex energy depends on the position of its core and the energy barrier that a vortex has to surmount in order to move in the superfluid. The dynamics of a vortex dipole, a pair of vortices of opposite chirality, differ profoundly from the case of a uniform superfluid. In the 1D case, when parallel ridges of density are present, the dynamics depends on the positions of the two vortices. If they are in the same channel between two ridges, then the two vortices approach each other until they annihilate each other in a short time. If the two vortices are in distinct channels the dipole undergoes a rigid translation but with a velocity depending on the intensity of the optical lattice and this translation velocity can even change sign with respect to the case of the uniform superfluid. Superimposed on this translation an oscillatory motion is also present. These oscillatory motions can be both longitudinal, i.e. along the channel, as well as transverse. In all cases the transverse motions are one-side, in the sense that the vortex core never crosses the equilibrium position nearest the starting position. In the case of the 2D lattices we study (square, triangular and honeycomb), the two vortices of a dipole move mainly by jumps between equilibrium positions and approach each other until annihilation., Comment: 17 pages, 22 figures. Version accepted for publication in Phys. Rev. A

We address the collision of two superfluid 4 He droplets at non-zero initial relative velocities and impact parameters within the framework of liquid 4 He time-dependent density functional theory at zero temperature. In spite of the small size of these droplets (1000 He atoms in the merged droplet) imposed by computational limitations, we have found that quantized vortices may be readily nucleated for reasonable collision parameters. At variance with head-on collisions, where only vortex rings are produced, collisions with non-zero impact parameter produce linear vortices which are nucleated at indentations appearing on the surface of the deformed merged droplet. Whereas for equal-size droplets vortices are produced in pairs, an odd number of vortices can appear when the colliding droplet sizes are different. In all cases vortices coexist with surface capillary waves. The possibility for collisions to be at the origin of vortex nucleation in experiments involving very large droplets is discussed. An additional surprising result is the observation of the drops coalescence even for grazing and distal collisions at relative velocities as high as 80 m/s and 40 m/s, respectively, induced by the long-range Van der Waals attraction between the droplets.

We have investigated how the Rayleigh-Plateau instability of a filament made of a 41K-87Rb self-bound mixture may lead to an array of identical quantum droplets, with typical breaking times which are shorter than the lifetime of the mixture. If the filament is laterally confined -- as it happens in a toroidal trap -- and atoms of one species are in excess with respect to the optimal, equilibrium ratio, the droplets are immersed into a superfluid background made by the excess species which provides global phase coherence to the system, suggesting that the droplets array in the unbalanced system may display supersolid character. This possibility has been investigated by computing the non-classical translational inertia coefficient. The filament may be a reasonable representation of a self-bound mixture subject to toroidal confinement when the bigger circle radius of the torus is much larger than the filament radius., Comment: 11 pages, 8 figures

We have studied self-sustained, deformable, rotating liquid He cylinders of infinite length. In the normal fluid $^3$He case, we have employed a classical model where only surface tension and centrifugal forces are taken into account, as well as the Density Functional Theory (DFT) approach in conjunction with a semi-classical Thomas-Fermi approximation for the kinetic energy. In both approaches, if the angular velocity is sufficiently large, it is energetically favorable for the $^3$He cylinder to undergo a shape transition, acquiring an elliptic-like cross section which eventually becomes two-lobed. In the $^4$He case, we have employed a DFT approach that takes into account its superfluid character, limiting the description to vortex-free configurations where angular momentum is exclusively stored in capillary waves on a deformed cross section cylinder. The calculations allow us to carry out a comparison between the rotational behavior of a normal, rotational fluid ($^3$He) and a superfluid, irrotational fluid ($^4$He)., Comment: 13 pages, 10 figures

Helium droplets produced by the instability of a cryogenic helium jet exiting a source chamber leads to the formation of He drops which are considered as ideal matrices for spectroscopic studies of embedded atoms and molecules. Here, we present a He-DFT description of droplet formation resulting from jet breaking and contraction of superfluid He-4 filaments. Whereas the fragmentation of long jets closely follows the predictions of linear theory for inviscid fluids, leading to droplet trains interspersed with smaller satellite droplets, the contraction of filaments with an aspect ratio larger than a threshold value leads to the nucleation of vortex rings which hinder their breakup into droplets., Comment: 14 pages, 12 figures, published version

We have theoretically investigated the structure of spinning self-bound droplets made of $^{41}$K-$^{87}$Rb Bose mixture by solving the Gross-Pitaevskii equation including beyond-mean-field correction in the Lee-Huang-Yang form. The structure and energetics of vortex formation in the self-bound mixture have been elucidated, showing that the formation of linear vortices in the heavier species is energetically favoured over other configurations. A fake (partially filled) core develops as a consequence in the other species, resulting in a hole which might be imaged in experiments. The interplay between vortices and capillary waves, which are the two ways angular momentum can be stored in a swirling superfluid, is studied in detail by computing the relation between angular momentum and rotational frequency. The results show intriguing similarities with the case of a prototypical superfluid, i.e. $^4$He droplets when set into rotation. A two-branches curve in the stability diagram, qualitatively similar to the one expected for classical (incompressible and viscous) rotating liquid droplets, is obtained when vortices are present in the droplets, while prolate (i.e. non axi-symmetric) shapes are only permitted in vortex-free droplets., Comment: 13 pages, 16 figures (Revised version)

A quantum liquid in a heterogeneous mixture of $^{41}$K and $^{87}$Rb atoms is studied using the diffusion Monte Carlo method and Density Functional Theory. The perturbative Lee-Huang-Yang term for a heterogeneous mixture is verified and it is proved to be valid only near the gas-liquid transition. Based on the equations of state of the bulk mixture, calculated with diffusion Monte Carlo, extensions to Lee-Huang-Yang corrected mean-field energy functionals (MF+LHY) are presented. Using Density Functional Theory, a systematic comparison between different functionals is performed, focusing on the critical atom number, surface tension, surface width, Tolman length, and compressibility. These results are given as a function of the inter-species interaction strength, within the stability domain of the liquid mixture.

Employing time-dependent density-functional theory, we have studied dynamical equilibration and binary head-on collisions of quantum droplets made of a $^{39}$K-$^{39}$K Bose mixture. The phase space of collision outcomes is extensively explored by performing fully three-dimensional calculations with effective single-component QMC based and two-components LHY-corrected mean-field functionals. We exhaustively explored the important effect -- not considered in previous studies -- of the initial population ratio deviating from the optimal mean-field value $N_2/N_1 = \sqrt{a_{11} / a_{22}}$. Both stationary and dynamical calculations with an initial non-optimal concentration ratio display good agreement with experiments. Calculations including three-body losses acting only on the $\left|F, m_{F}\right\rangle=|1,0\rangle$ state show dramatic differences with those obtained with the three-body term acting on the total density.

We study a sub monolayer He-4 adsorbed on fluorographene (GF) and on hexagonal boron nitride (hBN) at low coverage. The adsorption potentials have been computed ab-initio with a suitable density functional theory including dispersion forces. The properties of the adsorbed He-4 atoms have been computed at finite temperature with path integral Monte Carlo and at T=0 K with variational path integral. From both methods we find that the lowest energy state of He-4 on GF is a superfluid. Due to the very large corrugation of the adsorption potential this superfluid has a very strong spatial anisotropy, the ratio between the largest and smallest areal density being about 6, the superfluid fraction at the lowest T is about 55%, and the temperature of the transition to the normal state is in the range 0.5-1 K. Thus, GF offers a platform for studying the properties of a strongly interacting highly anisotropic bosonic superfluid. At a larger coverage He-4 has a transition to an ordered commensurate state with occupation of 1/6 of the adsorption sites. This phase is stable up to a transition temperature located between 0.5 and 1~K. The system has a triangular order similar to that of He-4 on graphite. The lowest energy state of He-4 on hBN is an ordered commensurate state with occupation of 1/3 of the adsorption sites and triangular symmetry. A disordered state is present at lower coverage as a metastable state. In the presence of an electric field the corrugation of the adsorption potential is slightly increased but up to a magnitude of 1 V/Ang. the effect is small and does not change the stability of the phases of He-4 on GF and hBN. We have verified that also in the case of graphene such electric field does not modify the stability of the commensurate sqrt{3}*sqrt{3}R30 phase., Comment: 12 pages, 14 figures

We study the properties of singly-quantized linear vortices in the supersolid phase of a dipolar Bose-Einstein condensate at zero temperature modeling $^{164}$Dy atoms. The system is extended in the $x-y$ plane and confined by a harmonic trap in the the polarization direction $z$. Our study is based on a generalized Gross-Pitaevskii equation. We characterize the ground state of the system in terms of spatial order and superfluid fraction and compare the properties of a single vortex and of a vortex dipole in the superfluid phase (SFP) and in the supersolid phase (SSP). At variance with a vortex in the SFP, which is free to move in the superfluid, a vortex in the SSP is localized at the interstitial sites and does not move freely. We have computed the energy barrier for motion from an equilibrium site to another. The fact that the vortex is submitted to a periodic potential has a dramatic effect on the dynamics of a vortex dipole made of two counter rotating parallel vortices; instead of rigidly translating as in the SFP, the vortex and anti-vortex approach each other by a series of jumps from one site to another until they annihilate in a very short time and their energy is transferred to bulk excitations., Comment: 13 pages, 16 figures

We report on the production of a $^{41}$K-$^{87}$Rb dual-species Bose-Einstein condensate with tunable interspecies interaction and we study the mixture in the attractive regime, i.e. for negative values of the interspecies scattering length $a_{12}$. The binary condensate is prepared in the ground state and confined in a pure optical trap. We exploit Feshbach resonances for tuning the value of $a_{12}$. After compensating the gravitational sag between the two species with a magnetic field gradient, we drive the mixture into the attractive regime. We let the system to evolve both in free space and in an optical waveguide. In both geometries, for strong attractive interactions, we observe the formation of self-bound states, recognizable as quantum droplets. Our findings prove that robust, long-lived droplet states can be realized in attractive two-species mixtures, despite the two atomic components may experience different potentials., Comment: 9 figures, accepted by Condensed Matter as Special issue 'Proceedings of the conference SuperFluctuations 2019'

Mixed $^3$He-$^4$He droplets created by hydrodynamic instability of a cryogenic fluid-jet may acquire angular momentum during their passage through the nozzle of the experimental apparatus. These free-standing droplets cool down to very low temperatures undergoing isotopic segregation, developing a nearly pure $^3$He crust surrounding a very $^4$He-rich superfluid core. Here, the stability and appearance of rotating mixed helium droplets are investigated using Density Functional Theory for an isotopic composition that highlights, with some marked exceptions related to the existence of the superfluid inner core, the analogies with viscous rotating droplets., Comment: 6 pages, 4 figures (plus Supplemental Material). Revised version with corrections+missing figure

Vortices are expected to exist in a supersolid but experimentally their detection can be difficult because the vortex cores are localized at positions where the local density is very low. We address here this problem by performing numerical simulations of a dipolar Bose-Einstein Condensate (BEC) in a pancake confinement at $T=0$ K and study the effect of quantized vorticity on the phases that can be realized depending upon the ratio between dipolar and short-range interaction. By increasing this ratio the system undergoes a spontaneous density modulation in the form of an ordered arrangement of multi-atom "droplets". This modulated phase can be either a "supersolid" (SS) or a "normal solid" (NS). In the SS state droplets are immersed in a background of low-density superfluid and the system has a finite global superfluid fraction resulting in non-classical rotational inertia. In the NS state no such superfluid background is present and the global superfluid fraction vanishes. We propose here a protocol to create vortices in modulated phases of dipolar BEC by "freezing" into such phases a vortex-hosting superfluid (SF) state. The resulting system, depending upon the interactions strengths, can be either a SS or a NS To discriminate between these two possible outcome of a "freezing" experiment, we show that upon releasing of the radial harmonic confinement, the expanding vortex-hosting SS shows tell-tale quantum interference effects which display the symmetry of the vortex lattice of the originating SF, as opposed to the behavior of the NS which shows instead a ballistic radial expansion of the individual droplets. Such markedly different behavior might be used to prove the supersolid character of rotating dipolar condensates., Comment: 7 pages, 4 figure + Supplemental Material (2 pages, 5 figures) Updated version with major revisions. arXiv admin note: text overlap with arXiv:2012.15157

Motivated by recent experiments, we study normal-phase rotating He-3 droplets within Density Functional Theory in a semi-classical approach. The sequence of rotating droplet shapes as a function of angular momentum are found to agree with those of rotating classical droplets, evolving from axisymmetric oblate to triaxial prolate to two-lobed shapes as the angular momentum of the droplet increases. Our results, which are obtained for droplets of nanoscopic size, are rescaled to the mesoscopic size characterizing ongoing experimental measurements, allowing for a direct comparison of shapes. The stability curve in the angular velocity-angular momentum plane shows small deviations from the classical rotating drop model predictions, whose magnitude increases with angular momentum. We attribute these deviations to effects not included in the simplified classical model description of a rotating fluid held together by surface tension, i.e. to surface diffuseness, curvature and finite compressibility, and to quantum effects associated with deformation of the He-3 Fermi surface. The influence of all these effects is expected to diminish as the droplet size increases, making the classical rotating droplet model a quite accurate representation of He-3 rotation., Comment: 8 pages, 8 figures

The angular momentum of rotating superfluid droplets originates from quantized vortices and capillary waves, the interplay between which remains to be uncovered. Here, the rotation of isolated sub-micrometer superfluid 4He droplets is studied by ultrafast x-ray diffraction using a free electron laser. The diffraction patterns provide simultaneous access to the morphology of the droplets and the vortex arrays they host. In capsule-shaped droplets, vortices form a distorted triangular lattice, whereas they arrange along elliptical contours in ellipsoidal droplets. The combined action of vortices and capillary waves results in droplet shapes close to those of classical droplets rotating with the same angular velocity. The findings are corroborated by density functional theory calculations describing the velocity fields and shape deformations of a rotating superfluid cylinder., Comment: submitted to Physical Review Letters

We have derived the adsorption potential of $^4$He atoms on fluorographene (GF), on graphane and on hexagonal boron nitride (hBN) by a recently developed ab initio method that incorporates the van der Waals interaction. The $^4$He monolayer on GF and on hBN is studied by state-of-the-art quantum simulations at T=0 K. With our adsorption potentials we find that in both cases the ground state of $^4$He monolayer is a fluid and not an ordered state with localized atoms as on graphite and on graphene. In the case of GF the present result is in qualitative agreement with the superfluid phase that was obtained using an empirical adsorption potential [M. Nava et al., Phys. Rev. B 86, 174509 (2012)]. This fluid state of $^4$He on GF and on hBN is characterized by a very large density modulation and at the equilibrium density the ratio $\Gamma$ between the largest and the smallest local density along the direction of two neighboring adsorption sites and averaged over the perpendicular direction is $\Gamma$ = 1.91 for GF and $\Gamma$ = 1.65 for hBN. Recent experiments [J. Nyeki et al., Nature Physics 13, 455 (2017)] have discovered a superfluid phase in the second layer $^4$He. This is a spatially modulated superfluid that turns out to have anomalous thermal properties. This gives a strong motivation for an experimental study of monolayer $^4$He on GF and on hBN that we predict to be a superfluid with a much stronger spatial modulation.

We have studied the merging of two $^4$He droplets at zero temperature, caused by their Van der Waals mutual attraction. During the early stages of the merging, density structures appear which closely match the experimental observations by Vicente et al. [J. Low Temp. Phys. 121, 627 (2000)]. When the droplets are merging, quantized vortex-antivortex ring pairs nucleate at the surface and annihilate inside the merged droplet producing a roton burst. We also observe the nucleation of quantized vortex-antivortex rings that wrap the droplet surface and remain localized on the surface until they eventually decay into short-wavelength surface waves. Analysis of the kinetic energy spectrum discloses the existence of a regime where turbulence caused by vortex interaction and annihilation is characterized by a Kolmogorov power law. This is followed by another regime where roton radiation (produced by vortex-antivortex annihilation) dominates, whose hallmark is a weak, turbulent surface dynamics. We suggest that similar processes might appear in superfluid helium droplets after they capture impurities or if they are produced by hydrodynamic instability of a liquid jet. Experiments on collisions between recently-discovered self-bound Bose-Einstein condensates should display a similar phenomenology., Comment: 6 pages, 5 figures; revised version

Motivated by a recent experiment [L.Chomaz et al., Nature Physics 14, 442 (2018)], we perform numerical simulations of a dipolar Bose-Einstein Condensate (BEC) in a tubular confinement at T=0 within Density Functional Theory, where the beyond-mean-field correction to the ground state energy is included in the Local Density Approximation. We study the excitation spectrum of the system by solving the corresponding Bogoliubov-de Gennes equations. The calculated spectrum shows a roton minimum, and the roton gap decreases by reducing the effective scattering length. As the roton gap disappears, the system spontaneously develops in its ground-state a periodic, linear structure formed by denser clusters of atomic dipoles immersed in a dilute superfluid background. This structure shows the hallmarks of a supersolid system, i.e. (i) a finite non-classical translational inertia along the tube axis and (ii) the appearance, besides the phonon mode, of the Nambu-Goldstone gapless mode corresponding to phase fluctuations, and related to the spontaneous breaking of the gauge symmetry. A further decrease in the scattering length eventually leads to the formation of a periodic linear array of self-bound droplets., Comment: 5 pages, 4 figures (version accepted for publication in PRA Rapid Communications)

We have investigated self-bound binary ultra dilute bosonic mixtures at zero temperature within Density Functional Theory using a Local Density Approximation. We provide the explicit expression of the Lee-Huang-Yang correction in the general case of heteronuclear mixtures, and investigate the general thermodynamic conditions which lead to the formation of self-bound systems. We have determined the conditions for stability against the evaporation of one component, as well as the mechanical and diffusive spinodal lines. We have also calculated the surface tension of the self-bound state as a function of the inter-species interaction strength. We find that relatively modest changes of the latter result in order-of-magnitude changes in the calculated surface tension. We suggest experimental realizations which might display the metastability and phase separation of the mixture when entering regions of the phase diagram characterized by negative pressures. Finally, we show that these droplets may sustain stable vortex and vortex dimers., Comment: 12 pages, 11 figures, improved version with additional material

The dynamics of a one-dimensional two-component Fermi gas in the presence of a quasi-periodic optical lattice (OL) is investigated by means of a Density Functional Theory approach. Inspired by the protocol implemented in recent cold-atom experiments, designed to identify the many-body localization transition, we analyze the relaxation of an initially prepared imbalance between the occupation number of odd and of even sites. For quasi-disorder strength beyond the Anderson localization transition, the imbalance survives for long times, indicating the inability of the system to reach local equilibrium. The late time value diminishes for increasing interaction strength. Close to the critical quasi-disorder strength corresponding to the noninteracting (Anderson) transition, the interacting system displays an extremely slow relaxation dynamics, consistent with sub-diffusive behavior. The amplitude of the imbalance fluctuations around its running average is found to decrease with time, and such damping is more effective with increasing interaction strengths. While our study addresses the setup with two equally intense OLs, very similar effects due to interactions have been observed also in recent cold-atom experiments performed in the tight-binding regime, i.e. where one of the two OLs is very deep and the other is much weaker., Comment: Published version, 8 pages, 5 figures

The existence of bright solitons in bulk superfluid He-4 is demonstrated by time-resolved shadowgraph i maging experiments and density functional theory (DFT) calculations. The initial liquid compression that leads to the creation of non-linear waves is produced by rapidly expanding plasma from laser ablation. Af ter the leading dissipative period, these waves transform into bright solitons, which exhibit three chara cteristic features: dispersionless propagation, negligible interaction in two-wave collision, and direct dependence between soliton amplitude and the propagation velocity. The experimental observations are supp orted by DFT calculations, which show rapid evolution of the initially compressed liquid into bright soli tons. At high amplitudes, solitons become unstable and break down into dispersive shock waves., Comment: 5 pages, 6 figures (accepted for publication in Phys. Rev. Lett.)

We have studied spinning superfluid $^4$He nanodroplets at zero temperature using Density Functional theory. Due to the irrotational character of the superfluid flow, the shapes of the spinning nanodroplets are very different from those of a viscous normal fluid drop in steady rotation. We show that when vortices are nucleated inside the superfluid droplets, their morphology, which evolves from axisymmetric oblate to triaxial prolate to two-lobed shapes, is in good agreement with experiments. The presence of vortex arrays confers to the superfluid droplets the rigid-body behavior of a normal fluid in steady rotation, and this is the ultimate reason of the surprising good agreement between recent experiments and the classical models used for their description., Comment: 5 pages, 3 figure

During the last decade, density function theory (DFT) in its static and dynamic time dependent forms, has emerged as a powerful tool to describe the structure and dynamics of doped liquid helium and droplets. In this review, we summarize the activity carried out in this field within the DFT framework since the publication of the previous review article on this subject [M. Barranco et al., J. Low Temp. Phys. 142, 1 (2006)]. Furthermore, a comprehensive presentation of the actual implementations of helium DFT is given, which have not been discussed in the individual articles or are scattered in the existing literature. This is an Accepted Manuscript of an article published on August 2, 2017 by Taylor & Francis Group in Int. Rev. Phys. Chem. 36, 621 (2017), available online: http://dx.doi.org/10.1080/0144235X.2017.1351672, Comment: 113 pages, 42 figures

Two-dimensional flow past an infinitely long cylinder of nanoscopic radius in superfluid He-4 at zero temperature is studied by time-dependent density functional theory. The calculations reveal two distinct critical phenomena for the onset of dissipation: 1) vortex-antivortex pair shedding from the periphery of the moving cylinder and 2) appearance of cavitation in the wake, which possesses similar geometry as observed experimentally for fast moving micrometer-scale particles in superfluid He-4. Vortex pairs with the same circulation are occasionally emitted in the form of dimers, which constitute the building blocks for the Benard-von Karman vortex street structure observed in classical turbulent fluids and Bose-Einstein condensates. The cavitation induced dissipation mechanism should be common to all superfluids that are self-bound and have a finite surface tension, which include the recently discovered self-bound droplets in ultracold Bose gases., Comment: 5 pages, 6 figures

By using a well established 'ab initio' theoretical approach developed in the past to quantitatively study the superconductivity of condensed matter systems, which is based on the Kohn-Sham Density Functional theory, I study the superfluid properties and the BCS-BEC crossover of two parallel bi-dimensional layers of fermionic dipolar molecules, where the pairing mechanism leading to superfluidity is provided by the inter-layer coupling between dipoles. The finite temperature superfluid properties of both the homogeneous system and one were the fermions in each layer are confined by a square optical lattice are studied at half filling conditions, and for different values of the strength of the confining optical potential. The T=0 results for the homogeneous system are found to be in excellent agreement with Diffusion Monte Carlo results. The superfluid transition temperature in the BCS region is found to increase, for a given inter-layer coupling, with the strength of the confining optical potential. A transition occurs at sufficiently small interlayer distances, where the fermions becomes localized within the optical lattice sites in a square geometry with an increased effective lattice constant, forming a system of localized composite bosons. This transition should be signalled by a sudden drop in the superfluid fraction of the system., Comment: 10 pages, 10 figures (accepted for publication in Phys. Rev. A)

We perform ab-initio Quantum Monte Carlo simulations of para-hydrogen (pH$_2$) at $T=0$ K confined in carbon nanotubes (CNT) of different radii. The radial density profiles show a strong layering of the pH$_2$ molecules which grow, with increasing number of molecules, in solid concentric cylindrical shells and eventually a central column. The central column can be considered an effective one-dimensional (1D) fluid whose properties are well captured by the Tomonaga-Luttinger liquid theory. The Luttinger parameter is explicitly computed and interestingly it shows a non-monotonic behavior with the linear density similar to what found for pure 1D $^3$He. Remarkably, for the central column in a (10,10) CNT, we found an ample linear density range in which the Luttinger liquid is (i) superfluid and (ii) stable against a weak disordered external potential, as the one expected inside realistic pores. This superfluid behavior could be experimentally revealed in bundles of carbon nanotubes, where deviations from classical inertial values associated with superfluid density could be measured via torsional oscillator techniques. In summary, our results suggest that pH$_2$ within carbon nanopores could be a practical realization of the long sought-after, elusive superfluid phase of parahydrogen., Comment: 5 pages, 3 figures accepted as PRB rapid

A two-dimensional dipolar Fermi gas in harmonic trap under rotation is studied by solving "ab initio" Kohn-Sham equations. The physical parameters used match those of ultracold gas of fermionic $^{23}Na^{40}K$ molecules, a prototype system of strongly interacting dipolar quantum matter, which has been created very recently. We find that, as the critical rotational frequency is approached and the system collapses into the lowest Landau level, an array of tightly packed quantum vortices develops, in spite of the non-superfluid character of the system. In this state the system looses axial symmetry, and the fermionic cloud boundaries assume an almost perfect square shape. At higher values of the filling factor the vortex lattice disappears, while the system still exhibits square-shaped boundaries. At lower values of the filling factor the fermions become instead localized in a "Wigner cluster" structure., Comment: 5 pages, 4 figures

We have studied the appearance of vortex arrays in a rotating helium-4 nanodroplet at zero temperature within density functional theory. Our results are compared with those for classical rotating fluid drops used to analyze the shape and vorticity in recent experiments [L.F. Gomez et al., Science 345, 906 (2014)], where vortices have been directly seen in superfluid droplets for the first time. In agreement with the experiments, we have found that the shape of the droplet changes from pseudo-spheroid, oblate-like for a small number of vortices to a peculiar "wheel-like" shape, delimited by nearly flat upper and lower surfaces, when the number of vortices is large. Also in agreement with the experiments, we have found that the droplet remains stable well above the stability limit predicted by classical theories., Comment: 5 pages, 5 figures

We study the quenched dynamics of the momentum distribution of a unitary Bose gas under isotropic harmonic confinement within a time-dependent density functional approach based on our recently calculated Monte Carlo (MC) bulk equation of state. In our calculations the inter-atomic s-wave scattering length of the trapped bosons is suddenly increased to a very large value and the real-time evolution of the system is studied. Prompted by the very recent experimental data of $^{85}$Rb atoms at unitarity [Nature Phys. 10, 116 (2014)] we focus on the momentum distribution as a function of time. Our results suggest that at low momenta, a quasi-stationary momentum distribution is reached after a long transient, contrary to what found experimentally for large momenta which equilibrate on a time scale shorter than the one for three body losses., Comment: 8 pages, 4 figures, submitted to a Special Issue of Few-Body Systems "Systems on the verge of the stability"

Within Density Functional theory, we investigate stationary many-vortex structures in a rotating $^4$He nanocylinder at zero temperature. We compute the stability diagram and compare our results with the classical model of vortical lines in an inviscid and incompressible fluid. Scaling the results to millimeter-size buckets, they can be compared with experiments on vortex arrays conducted in the past. Motivated by recent experiments that have used atomic impurities as a means of visualizing vortices in superfluid $^4$He droplets, we have also considered the formation of chains of xenon atoms along a vortex line and the interaction between xenon atoms inside the same vortex and on different neighboring vortex lines.

We study an interacting Bose gas at T=0 under isotropic harmonic confinement within Density Functional Theory in the Local Density approximation. The energy density functional, which spans the whole range of positive scattering lengths up to the unitary regime (infinite scattering length), is obtained by fitting the recently calculated Monte Carlo bulk equation of state [Phys. Rev. A 89, 041602(R) (2014)]. We compare the density profiles of the trapped gas with those obtained by MC calculations. We solve the time-dependent Density Functional equation to study the effect of increasing values of the interaction strength on the frequencies of monopole and quadrupole oscillations of the trapped gas. We find that the monopole breathing mode shows a non-monotonous behavior as a function of the scattering length. We also consider the damping effect of three-body losses on such modes., Comment: 5 pages, submitted to EPJ

We investigate the zero-temperature properties of a diluted homogeneous Bose gas made of $N$ particles interacting via a two-body square-well potential by perfor ming Monte Carlo simulations. We tune the interaction strength to achieve arbitrary positive values of the scattering length and compute by Monte Carlo quadrature the energy per particle $E/N$ and the condensate fraction $N_0/N$ of this system by using a Jastrow ansatz for the many-body wave function which avoids the formation of the self-bound ground-state and describes instead a (metastable) gaseous state with uniform den sity. In the unitarity limit, where the scattering length diverges while the range of the inter-atomic potential is much smaller than the average distance between atoms, we find a finite energy per particle ($E/N=0.70\ \hbar^2(6\pi^2n)^{2/3}/2m$, with $n$ th e number density) and a quite large condensate fraction ($N_0/N=0.83$)., Comment: 5 pages, 2 figures (submitted to Phys. Rev. Lett.)

By means of mean-field theory, we have studied the structure and excitation spectrum of a purely dipolar Bose gas in pancake-shaped trap where the confinement in the x-y plane is provided by a highly anharmonic potential resulting in an almost uniform confinement in the plane. We show that the stable condensates is characterized by marked radially structured density profiles. The stability diagram is calculated by independently varying the strength of the interaction and the trap geometry. By computing the Bogoliubov excitation spectrum near the instability line we show that soft "angular" rotons are responsible for the collapse of the system. The free expansion of the cloud after the trap is released is also studied by means of time-dependent calculations, showing that a prolate, cigar-shaped condensate is dynamically stabilized during the expansion, which would otherwise collapse. Dipolar condensates rotating with sufficiently high angular velocity show the formation of multiply-quantized giant vortices, while the condensates acquire a ring-shaped form., Comment: 9 pages, 10 figures. Submitted to Phys. Rev. A

By means of a mean-field method, we have studied the zero temperature structure and excitation spectrum of a three-dimensional soft-core bosonic system for a value of the interaction strength that favors a crystal structure made of atomic nano-clusters arranged with FCC ordering. In addition to the longitudinal and transverse phonon branches expected for a normal crystal, the excitation spectrum shows a soft mode related to the breaking of gauge symmetry, which signals a partial superfluid character of the solid. Additional evidence of supersolidity is provided by the calculation of the superfluid fraction, which shows a first-order drop, from 1 to 0.4, at the liquid-supersolid transition and a monotonic decrease as the interaction strength parameter is increased. The conditions for the coexistence of the supersolid with the homogeneous superfluid are discussed, and the surface tension of a representative solid-liquid interface is calculated., Comment: 11 pages, 11 figures

The DFT/vdW-WF method, recently developed to include the Van der Waals interactions in Density Functional Theory (DFT) using the Maximally Localized Wannier functions, is applied to the study of the adsorption of rare-gas atoms (Ne, Ar, Kr, and Xe) on the Cu(111) and Pb(111) surfaces, at three high-symmetry sites. We evaluate the equilibrium binding energies and distances, and the induced work-function changes and dipole moments. We find that, for Ne, Ar, and Kr on the Cu(111) surface the different adsorption configurations are characterized by very similar binding energies, while the favored adsorption site for Xe on Cu(111) is on top of a Cu atom, in agreement with previous theoretical calculations and experimental findings, and in common with other close-packed metal surfaces. Instead, the favored site is always the hollow one on the Pb(111) surface, which therefore represents an interesting system where the investigation of high-coordination sites is possible. Moreover, the Pb(111) substrate is subject, upon rare-gas adsorption, to a significantly smaller change in the work function (and to a correspondingly smaller induced dipole moment) than Cu(111). The role of the chosen reference DFT functional and of different Van der Waals corrections, and their dependence on different rare-gas adatoms, are also discussed.

We have studied the structure of $^4$He droplets doped with magnesium atoms using density functional theory. We have found that the solvation properties of this system strongly depend on the size of the $^4$He droplet. For small drops, Mg resides in a deep surface state, whereas for large size drops it is fully solvated but radially delocalized in their interior. We have studied the $3s3p$ $^1$P$_1 \leftarrow 3s^2$ $^1$S$_0$ transition of the dopant, and have compared our results with experimental data from laser induced fluorescence (LIF). Line broadening effects due to the coupling of dynamical deformations of the surrounding helium with the dipole excitation of the impurity are explicitly taken into account. We show that the Mg radial delocalization inside large droplets may help reconcile the apparently contradictory solvation properties of magnesium as provided by LIF and electron-impact ionization experiments. The structure of $^4$He drops doped with two magnesium atoms is also studied and used to interpret the results of resonant two-photon-ionization (R2PI) and LIF experiments. We have found that the two solvated Mg atoms do not easily merge into a dimer, but rather form a weakly-bound state due to the presence of an energy barrier caused by the helium environment that keep them some 9.5 \AA{} apart, preventing the formation of the Mg$_2$ molecule. From this observation, we suggest that Mg atoms in $^4$He drops may form, under suitable conditions, a soft ``foam''-like aggregate rather than coalesce into a compact metallic cluster. Our findings are in qualitative agreement with recent R2PI experimental evidences. We predict that, contrarily, Mg atoms adsorbed in $^3$He droplets do not form such metastable aggregates.

The local order around alkali (Li$^+$ and Na$^+$) and alkaline-eath (Be$^+$, Mg$^+$ and Ca$^+$) ions in $^4$He clusters has been studied using ground-state path integral Monte Carlo calculations. We apply a criterion based on multipole dynamical correlations to discriminate between solid-like versus liquid-like behavior of the $^4$He shells coating the ions. As it was earlier suggested by experimental measurements in bulk $^4$He, our findings indicate that Be$^+$ produces a solid-like ("snowball") structure, similarly to alkali ions and in contrast to the more liquid-like $^4$He structure embedding heavier alkaline-earth ions., Comment: 9 pages, 12 figures

Three problems are considered in which inhomogeneous broadening can yield unusual consequences. One problem involves the energy levels of atoms moving within nanopores of nearly cylindrical cross section. A second involves atomic or molecular motion in a quasi-one dimensional interstitial channel within a bundle of carbon nanotubes. The third problem involves motion within a groove between two nanotubes at the surface of such a bundle. In each case, the density of states at low energy is qualitatively different from that occurring in the perfectly homogeneous case., Comment: 15 pages, 5 figures

We evaluate the effects of heterogeneity on the density of states of H$_2$ molecules inside interstitial channels within bundles of carbon nanotubes. As temperature (T) falls, the density increases within those tubes having the greatest binding energy. At T ~ 10 mK, the molecules undergo Bose-Einstein condensation, exhibiting a singular heat capacity.

We present static and dynamical properties of linear vortices in 4He droplets obtained from Density Functional calculations. By comparing the adsorption properties of different atomic impurities embedded in pure droplets and in droplets where a quantized vortex has been created, we suggest that Ca atoms should be the dopant of choice to detect vortices by means of spectroscopic experiments., Comment: Typeset using Revtex4, 4 pages and 2 Postscript files

We generalize the Kohn's theorem to the case of parabolic three-dimensional quantum dots in magnetic fields of arbitrary direction. We show numerically that the exact resonance frequencies in the magneto-optical absorption of these dots are reproduced by the adiabatic time-dependent local spin density approximation theory (TDLSDA). We use TDLSDA to predict spin density excitations in the dots., Comment: tex file + 5 figures (submitted to Phys. Rev. B)

We present numerical results obtained from Time-Dependent Density Functional calculations of the dynamics of liquid He-4 in different environments characterized by geometrical confinement. The time-dependent density profile and velocity field of He-4 are obtained by means of direct numerical integration of the non-linear Schrodinger equation associated with a phenomenological energy functional which describes accurately both the static and dynamic properties of bulk liquid He-4. Our implementation allows for a general solution in 3-D (i.e. no symmetries are assumed in order to simplify the calculations). We apply our method to study the real-time dynamics of pure and alkali-doped clusters, of a monolayer film on a weakly attractive surface and a nano-droplet spreading on a solid surface., Comment: q 1 tex file + 9 Ps figures

Using density functional (DF) and Monte Carlo methods, we have studied the properties of Ne adsorbed on a Cs surface, focusing on the region at and near saturated vapor pressure (SVP). In the case of Ne/Rb, the experimental data of Hess, Sabatini and Chan are consistent with the calculations based on an ab initio fluid-substrate potential, while in the Ne/Cs case there is indication that the potential is approx 9% too deep. In that case, the calculations yield partial drying behavior consistent with the experimental finding of depressed fluid density near the surface, above SVP. However, we find no evidence of a drying transition, a result consistent with a mean field calculation of Ebner and Saam., Comment: 4 pages, 5 figures

Adsorption of acetylene on Si(100) is studied from first principles. We find that, among a number of possible adsorption configurations, the lowest-energy structure is a ``bridge'' configuration, where the C$_2$H$_2$ molecule is bonded to two Si atoms. Instead, ``pedestal'' configurations, recently proposed as the lowest-energy structures, are found to be much higher in energy and, therefore, can represent only metastable adsorption sites. We have calculated the surface formation energies for two different saturation coverages, namely 0.5 and 1 monolayer, both observed in experiments. We find that although, in general, the full monolayer coverage is favored, a narrow range of temperatures exists in which the 0.5 monolayer coverage is the most stable one, where the acetylene molecules are adsorbed in a $2\times 2$ structure. This result disagrees with the conclusions of a recent study and represents a possible explanation of apparently controversial experimental findings. The crucial role played by the use of a gradient-corrected density functional is discussed. Finally, we study thermal decomposition of acetylene adsorbed on Si(100) by means of finite-temperature Molecular Dynamics, and we observe an unexpected behavior of dehydrogenated acetylene molecules., Comment: 8 pages, 3 figures (submitted to J. Chem. Phys