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A key requirement for quantum technologies based on atoms, ions, and molecules, is the ability to realize precise phase- and amplitude-controlled quantum operations via coherent laser pulses. However, for generating pulses on the sub-microsecond timescale, the characteristics of the optical and electronic components can introduce unwanted distortions that have a detrimental effect on the fidelity of quantum operations. In this paper, we present a compact arbitrary waveform generator that integrates a double-pass acousto-optic modulator for user-specified laser amplitude and phase modulations. Additionally, the module integrates an optical heterodyne detector to extract the precise laser pulse shape in real-time. The measured pulse shape is then fed into a digital feedback loop used to estimate the complex-valued transfer function and pre-distorted input pulses. We demonstrate the performance by generating shaped laser pulses suitable for realizing quantum logic gates with durations down to 180\,ns, requiring only a small number of feedback iterations.

Purpose: To develop the Ultimate Phantom Dog for Orthovoltage Glioma Treatment (UPDOG), an anatomically-correct phantom which mimics a dog's head, for quality assurance (QA) of kilovoltage (kV) radiotherapy treatments. Methods: A computed tomography (CT) scan of a canine glioma patient was segmented into bone and soft tissue using 3DSlicer. The segments were converted to stereolithographic (STL) files and smoothed in Fusion360. A slit to accommodate a radiochromic film (RCF) was added at the location of the glioma tumor. UPDOG was 3D printed on a polyjet printer using VeroUltraWhite ($\rho$ = 1.19-1.20 g/cm\textsuperscript{3}) for the bone and Agilus30 ($\rho$ = 1.14-1.15 g/cm\textsuperscript{3}) for the soft tissue. CT scans of UPDOG were acquired on a clinical CT scanner. An LD-V1 RCF was inserted into UPDOG and irradiated with a kV x-ray source from two angles. The delivered dose to the RCF was compared to Monte Carlo (MC) simulations performed in TOPAS. Results: The bone and soft tissue segments in UPDOG were mimicked the patient anatomy well with tube voltage-dependent CT numbers. The contrast in HU was of 49, 47 and 50 HU for the 80, 100, and 120 kVp scans, respectively, sufficient for anatomy visualization. The irradiations delivered a maximum dose to RCF of 284 mGy which was compared to the results of MC simulations using a depth dose curve and central-axis (CAX) beam profiles. The mean difference in CAX profiles and PDD between RCF and MC results was 15.9\% and 2.3\%, respectively. Conclusions: We have demonstrated that UPDOG is a useful QA tool for kV canine radiotherapy. UPDOG successfully anatomically mimicked the dog anatomy, with a reduced but sufficient bone contrast. We showed that dose delivered to a canine glioma with kV x-rays can be successfully measured with an RCF positioned at the tumor location., Comment: 9 pages, 6 figures. Submitted to Biomedical Physics & Engineering Express

We investigate the reliability of simulations of polyelectrolyte systems in aqueous environments, simulations that are performed using an efficient multi scale coarse grained polarizable pseudo-particle particle approach, denoted as pppl, to model the solvent water, whereas the solutes are modeled using a polarizable all atom force field. We focus our study on issues tied to two key parameters of the pppl approach, namely the extension of the solvent domain SD at the close vicinity of a solute (domain in which each solvent particle corresponds to a single water molecule) and the magnitude of solute/solvent short range polarization damping effects. To this end we built a new pppl models from which we simulate NaCl aqueous solutions at the molar concentration scale. We also re investigate the hydration of a hydrophobic polyelectrolyte polymer that we showed in an earlier study [J Chem Phys, 114903 (155) 2021] to evolve towards a counter intuitive globular form surrounded by a spherical counter ion cloud along pppl-based simulations. Strong short range damping is pivotal to simulate NaCl aqueous solutions. The extension of the domain SD (as well as short range damping) has a weak effect on the conformation of the polymer, but it plays a pivotal role to compute accurate solute/solvent interaction energies. In all our results lead us to recommend to simulate polyelectrolyte polymers as dissolved alone in pppl fluids (i.e. without explicitly accounting for their counter ions) to investigate their behavior at infinite dilution conditions, and to systematically consider strong solute/solvent polarization short range damping to model charged species., Comment: 45 pages, 12 figures

The disorder-induced quantum phase transition between superfluid and non-superfluid states of bosonic particles in one dimension is generally expected to be of the Berezinskii-Kosterlitz-Thouless (BKT) type. Here, we show that hard-core lattice bosons with integrable power-law hopping decaying with distance as $1/r^\alpha$ - corresponding in spin language to a $XY$ model with power-law couplings - undergo a non-BKT continuous phase transition instead. We use exact quantum Monte-Carlo methods to determine the phase diagram for different values of the exponent $\alpha$, focusing on the regime $\alpha > 2$. We find that the scaling of the superfluid stiffness with the system size is scale-invariant at the transition point for any $\alpha\leq 3$ - a behavior incompatible with the BKT scenario and typical of continuous phase transitions in higher dimension. By scaling analysis near the transition point, we find that our data are consistent with a correlation length exponent satisfying the Harris bound $\nu \geq 2$ and demonstrate a new universal behavior of disordered bosons in one dimension. For $\alpha>3$ our data are consistent with a BKT scenario where the liquid is pinned by infinitesimal disorder.

We investigated isolated sodium/chloride aqueous droplets at the microscopic level, which comprise from about 5k to 1M water molecules and whose salt concentrations are 0.2$m$ (brackish water) and 0.6$m$ (sea water), by means of molecular dynamics simulations based on an \emph{ab initio}-based polarizable force field. The size of our largest droplets is at the submicron particle marine aerosol scale. From our simulations, we investigated ion spatial distributions, ion aggregates (size, composition, lifetime and distribution), droplet surface potentials and the densities of the water vapor surrounding the droplets. Regarding ions, they form a weak electrostatic double layer extending from the droplet boundary to 2~nm within the droplet interior. Free $\mathrm{Na^+}$ and ion aggregates are more repelled from the boundary than free $\mathrm{Cl^-}$. Most of the droplet properties depend on the droplet radius $R$ according to the standard formula $A=A_\infty(1 - 2 \delta/R) $, where $A_\infty$ is the bulk magnitude of the quantity $A$ and $\delta$ is a length at most at the~nm scale. Regarding the water vapor densities they obey a Kelvin relation corresponding to a surface tension whose Tolman length is negative and at the 1~nm scale. That length is about one order of magnitude larger than for pure water droplets, however it is weak enough to support the reliability of a standard Kelvin term (based on planar interface surface tensions and water densities) and of the related K{\"o}lher equation to model sub-micron salty aerosols., Comment: 54 pages, 10 figures, 3 tables

In the absence of frustration, interacting bosons in the ground state exist either in the superfluid or insulating phases. Superfluidity corresponds to frictionless flow of the matter field, and in optical conductivity is revealed through a distinct $\delta$-functional peak at zero frequency with the amplitude known as the Drude weight. This characteristic low-frequency feature is instead absent in insulating phases, defined by zero static optical conductivity. Here we demonstrate that bosonic particles in disordered one dimensional, $d=1$, systems can also exist in a conducting, non-superfluid, phase when their hopping is of the dipolar type, often viewed as short-ranged in $d=1$. This phase is characterized by finite static optical conductivity, followed by a broad anti-Drude peak at finite frequencies. Off-diagonal correlations are also unconventional: they feature an integrable algebraic decay for arbitrarily large values of disorder. These results do not fit the description of any known quantum phase and strongly suggest the existence of a novel conducting state of bosonic matter in the ground state., Comment: 8 pages, 6 figures

Power-law interactions play a key role in a large variety of physical systems. In the presence of disorder, these systems may undergo many-body localization for a sufficiently large disorder. Within the many-body localized phase the system presents in time an algebraic growth of entanglement entropy, $S_{vN}(t)\propto t^{\gamma}$. Whereas the critical disorder for many-body localization depends on the system parameters, we find by extensive numerical calculations that the exponent $\gamma$ acquires a universal value $\gamma_c\simeq 0.33$ at the many-body localization transition, for different lattice models and decay powers. Moreover, our results suggest an intriguing relation between $\gamma_c$ and the critical minimal decay power of interactions necessary for the observation of many-body localization., Comment: 5 pages, 3 figures, plus Supplementary Material

An array of ultracold atoms in an optical lattice (Mott insulator) excited to a state where single electron wave-functions spatially overlap would represent a new and ideal platform to simulate exotic electronic many-body phenomena in the condensed phase. However, this highly excited non-equilibrium system is expected to be so short-lived that it has eluded observation so far. Here, we demonstrate the first step toward its realization by exciting high-lying electronic (Rydberg) states of the atomic Mott insulator with a coherent ultrashort laser pulse. Beyond a threshold principal quantum number where Rydberg orbitals of neighboring lattice sites overlap with each other, the atoms efficiently undergo spontaneous Penning ionization resulting in a drastic change of ion-counting statistics, sharp increase of avalanche ionization and the formation of an ultracold plasma. These observations signal the actual creation of exotic electronic states with overlapping wave functions, which is further confirmed by a significant difference in ionization dynamics between a Bose-Einstein condensate and a Mott insulator.

We investigate the ground state properties of one-dimensional hard-core bosons interacting via a variable long-range potential using the density matrix renormalization group. We demonstrate that restoring energy extensivity in the system, which is done by rescaling the interaction potential with a suitable size-dependent factor known as Kac's prescription, has a profound influence on the low-energy properties in the thermodynamic limit. While an insulating phase is found in the absence of Kac's rescaling, the latter leads to a new metallic phase that does not fall into the conventional Luttinger liquid paradigm. Our results in one dimension illustrate the subtlety of determining the thermodynamic properties of generic long-range quantum systems.

Strong, long-range interactions present a unique challenge for the theoretical investigation of quantum many-body lattice models, due to the generation of large numbers of competing states at low energy. Here, we investigate a class of extended bosonic Hubbard models with off-site terms interpolating between short and infinite range, thus allowing for an exact numerical solution for all interaction strengths. We predict a novel type of stripe crystal at strong coupling. Most interestingly, for intermediate interaction strengths we demonstrate that the stripes can turn superfluid, thus leading to a self-assembled array of quasi-one-dimensional superfluids. These bosonic superstripes turn into an isotropic supersolid with decreasing the interaction strength. The mechanism for stripe formation is based on cluster self-assembling in the corresponding classical ground state, reminiscent of classical soft-matter models of polymers, different from recently proposed mechanisms for cold gases of alkali or dipolar magnetic atoms., Comment: 6+3 pages, 5+4 figures

In the context of nuclear fuel recycling and environmental issues, the understanding of the properties of radio-elements with various approaches remains a challenge regarding their dangerousness. Moreover, experimentally, it is imperative to work at sufficiently high concentrations to reach the sensitivities of the analysis tools, which often leads to precipitation for some of them, and stabilizing of specific oxidation states of some actinides remains a challenge, thus making it difficult to extract general trends across the actinide series. Complementary to experiments, modelling can be used to unbiasedly probe the actinide's properties in aquatic environment and offers a predictive tool. We report the first molecular dynamics simulations based on homogeneously built force fields for the whole series of the tetravalent actinides in aqueous phase from $\mathrm{Th^{IV}}$ to $\mathrm{Bk^{IV}}$ and including $\mathrm{Pu^{IV}}$. The force fields used to model the interactions among the constituents include polarization and charge donation microscopic effects. They are built from an automated iterative \textit{ab initio} based engine, the core element of a future machine learning procedure devoted to generate accurate force fields. The comparison of our simulated hydrated actinide properties to available experimental data show the model robustness and the relevance of our parameter assignment engine. Moreover our simulated structural, dynamical and hydration free energy data show that, apart from $\mathrm{Am^{IV}}$ and $\mathrm{Cm^{IV}}$, the actinides properties change progressively along the series., Comment: 7 pages, 4 figures

We present experimental results on the controlled de-excitation of Rydberg states in a cold gas of Rb atoms. The effect of the van der Waals interactions between the Rydberg atoms is clearly seen in the de-excitation spectrum and dynamics. Our observations are confirmed by numerical simulations. In particular, for off-resonant (facilitated) excitation we find that the de-excitation spectrum reflects the spatial arrangement of the atoms in the quasi one-dimensional geometry of our experiment. We discuss future applications of this technique and implications for detection and controlled dissipation schemes., Comment: 6 pages, 5 figures

Given a partition of a large system into an active quantum mechanical (QM) region and its environment, we present a simple way of embedding the QM region into an effective electrostatic potential representing the environment. This potential is generated by partitioning the environment into well defined fragments, and assigning each one a set of electrostatic multipoles, which can then be used to build up the electrostatic potential. We show that, providing the fragments and the projection scheme for the multipoles are chosen properly, this leads to an effective electrostatic embedding of the active QM region which is of equal quality as a full QM calculation. We coupled our formalism to the DFT code BigDFT, which uses a minimal set of localized in-situ optimized basis functions; this property eases the fragment definition while still describing the electronic structure with great precision. Thanks to the linear scaling capabilities of BigDFT, we can compare the modeling of the electrostatic embedding with results coming from unbiased full QM calculations of the entire system. This enables a reliable and controllable setup of an effective coarse-graining approach, coupling together different levels of description, which yields a considerable reduction in the degrees of freedom and thus paves the way towards efficient QM/QM and QM/MM methods for the treatment of very large systems.

In the domain of quantum degenerate atomic gases, much interest has been raised recently by the use of Lanthanide atoms with large magnetic moments, in particular Dysprosium and Erbium. These species have been successfully brought to quantum degeneracy and are now excellent candidates for quantum simulations of physical phenom- ena due to long-range interactions. In this short article, we report on the progresses in the construction of a new experiment on Bose-Einstein condensation of Dysprosium atoms. After completing the vacuum and the laser setups, a magneto-optical trap on the narrow 626nm 162Dy transition has been realized and characterized. The prospects for future experiments are brie y discussed.

We present, within Kohn-Sham Density Functional Theory calculations, a quantitative method to identify and assess the partitioning of a large quantum mechanical system into fragments. We then show how within this framework simple generalizations of other well-known population analyses can be used to extract, from first principles, reliable electrostatic multipoles for the identified fragments. Our approach reduces arbitrariness in the fragmentation procedure, and enables the possibility to assess, quantitatively, whether the corresponding fragment multipoles can be interpreted as observable quantities associated to a system's moiety. By applying our formalism within the code BigDFT, we show that the use of a minimal set of in-situ optimized basis functions allows at the same time a proper fragment definition and an accurate description of the electronic structure.

During the past decades, quantum mechanical methods have undergone an amazing transition from pioneering investigations of experts into a wide range of practical applications, made by a vast community of researchers. First principles calculations of systems containing up to a few hundred atoms have become a standard in many branches of science. The sizes of the systems which can be simulated have increased even further during recent years, and quantum-mechanical calculations of systems up to many thousands of atoms are nowadays possible. This opens up new appealing possibilities, in particular for interdisciplinary work, bridging together communities of different needs and sensibilities. In this review we will present the current status of this topic, and will also give an outlook on the vast multitude of applications, challenges and opportunities stimulated by electronic structure calculations, making this field an important working tool and bringing together researchers of many different domains., Comment: accepted for publication by WIREs Computational Molecular Science

We investigate the out-of-equilibrium physics of monodisperse bosonic ensembles on a square lattice. The effective Hamiltonian description of these systems is given in terms of an extended Hubbard model with cluster-forming interactions relevant to experimental realizations with cold Rydberg-dressed atoms. The ground state of the model, recently investigated in Phys. Rev. Lett. 123, 045301 (2019), features, aside from a superfluid and a stripe crystalline phase occurring at small and large interaction strength $V$, respectively, a rare first-order transition between an isotropic and an anisotropic stripe supersolid at intermediate $V$. By means of quantum Monte Carlo calculations we show that the equilibrium crystal may be turned into a glass by simulated temperature quenches and that out-of-equilibrium isotropic (super)solid states may emerge also when their equilibrium counterparts are anisotropic. These out-of-equilibrium states are of experimental interest, their excess energy with respect to the ground state being within the energy window typically accessed in cold atom experiments. We find, after quenching, no evidence of coexistence between superfluid and glassy behavior. Such an absence of superglassiness is qualitatively explained., Comment: 8 pages, 6 figures

We report an experimental investigation of the facilitated excitation dynamics in off-resonantly driven Rydberg gases by separating the initial off-resonant excitation phase from the facilitation phase, in which successive facilitation events lead to excitation avalanches. We achieve this by creating a controlled number of initial seed excitations. Greater insight into the avalanche mechanism is obtained from an analysis of the full counting distributions. We also present simple mathematical models and numerical simulations of the excitation avalanches that agree well with our experimental results., Comment: 13 pages, 6 figures

We report on the direct measurement in real space of the effect of the van der Waals forces between individual Rydberg atoms on their external degrees of freedom. Clusters of Rydberg atoms with inter-particle distances of around 5 {\mu}m are created by first generating a small number of seed excitations in a magneto-optical trap, followed by off-resonant excitation that leads to a chain of facilitated excitation events. After a variable expansion time the Rydberg atoms are field ionized, and from the arrival time distributions the size of the Rydberg cluster after expansion is calculated. Our experimental results agree well with a numerical simulation of the van der Waals explosion., Comment: 5 pages, 4 figures

We present an implementation of the fast multipole method for computing coulombic electrostatic and polarization forces from polarizable force-fields based on induced point dipole moments. We demonstrate the expected $O(N)$ scaling of that approach by performing single energy point calculations on hexamer protein subunits of the mature HIV-1 capsid. We also show the long time energy conservation in molecular dynamics at the nanosecond scale by performing simulations of a protein complex embedded in a coarse-grained solvent using a standard integrator and a multiple time step integrator. Our tests show the applicability of FMM combined with state-of-the-art chemical models in molecular dynamical systems., Comment: 11 pages, 8 figures, accepted by J. Chem. Phys