arXiv subjects

Santi Prestipino

Publications and source records attributed to Santi Prestipino.

At least 19 recordsLinked to original sources

arXiv2026

Extended Bose-Hubbard Model on Small Grids: Exact Diagonalization and Monte Carlo Studies

The superfluid-insulator transition in systems of lattice bosons is usually analyzed in the framework of the Bose-Hubbard model, and has been extensively studied by theory and simulations. Less attention has been paid to the remnants of the transition in truncated lattices, with or without periodic boundary conditions. Here we consider the hard-core limit of the extended Bose-Hubbard model on small square and triangular grids -- i.e., sections of the square and triangular lattices containing up to 13 sites. By mapping out the zero-temperature phase diagram through exact diagonalization, we find ground-state characteristics that are markedly different from those emerging in the thermodynamic limit, together with similarities. The dichotomy between superfluid-like and insulating-like behavior is then investigated in two-dimensional systems of a few interacting bosons in the continuum, subject to confining and optical-lattice potentials mimicking the $3\times 3$ square grid. Using path-integral Monte Carlo simulations, we compute kinetic and potential energies, as well as superfluidity and exchange-cycle statistics, finding hints of Bose-Hubbard behavior even in systems of just five particles.

cond-mat.quant-gas↗

arXiv2026

Layering and superfluidity of soft-core bosons in shallow spherical traps

Fundamental theories and models of many-body physics can be probed in experiments on ultracold atoms held in place by electromagnetic fields. In particular, of considerable interest are systems under curved confinement, since they can yield exotic states of matter which would be impossible to obtain in flat space. In this study we focus on relatively small samples, where curvature effects are stronger, and analyze by Monte Carlo simulations the peculiar structure arising in an assembly of soft-core bosons subject to a weak trapping potential with spherical symmetry. Upon suitable tuning of the parameters, a hundred particles or so group together in clusters arranged in a shell with icosahedral symmetry. As the number of particles increases, a second shell gradually develops, concentric to (and partly overlapping with) the original one, where clusters are in perfect registry with the first shell, thus forming a dodecahedral pattern. Cluster arrangements with the symmetry of other polyhedra are seen for different sets of parameters. At low temperature the superfluid density is non-uniform in the radial direction; heating the system progressively, superfluidity eventually vanishes while still clusters are present, a behavior resembling the transition from supersolid to normal solid on a plane. Two shells of clusters are also observed in systems of classical or distinguishable quantum particles, but in those cases the shells are more fragile to thermal fluctuations. All these behaviors can in principle be tested in systems of Rydberg-dressed atoms loaded into a bubble trap.

cond-mat.quant-gas↗

arXiv2026

Onset of stripe order in classical fluids: Lessons from lattice-gas mixtures

When two molecular species with mutual affinity are mixed together, various self-assembled phases can arise at low temperature, depending on the shape of like and unlike interactions. Among them, stripes -- where layers of one type are regularly alternated with layers of another type -- hold a prominent place in materials science, occurring e.g. in the structure of superconductive doped antiferromagnets. Stripe patterns are relevant for the design of functional materials, with applications in optoelectronics, sensing, and biomedicine. In a purely classical setting, an open question pertains to the features that spherically-symmetric particle interactions must have to foster stripe order. Here we address this challenge for a lattice-gas mixture of two particle species, whose equilibrium properties are exactly determined by Monte Carlo simulations with Wang-Landau sampling, in both planar and spherical geometry, and for equal chemical potentials of the species. Somewhat surprisingly, stripes can emerge from largely different off-core interactions, featuring various combinations of repulsive like interactions with a predominantly attractive unlike interaction. In addition to stripes, our survey also unveils crystals and crystal-like structures, cluster crystals, and networks, which considerably broaden the catalog of possible patterns. Overall, our study demonstrates that stripes are more widespread than generally thought, as they can be generated by several distinct mechanisms, thereby explaining why stripe patterns are observed in systems as diverse as cuprate materials, biomaterials, and nanoparticle films.

cond-mat.soft↗

arXiv2026

Wang-Landau study of lattice gases on geodesic grids

We study a family of lattice-gas systems defined on semiregular grids, obtained by projecting the vertices of three different geodesic icosahedra onto a spherical surface. By using couplings up to third neighbors we explore various interaction patterns, ranging from core-corona repulsion to square-well attraction and short-range attractive, long-range repulsive potentials. The relatively small number of sites in each grid ($\sim 100$) enables us to compute the exact statistical properties of the systems as a function of temperature and chemical potential by Wang-Landau sampling. For each case considered we highlight the existence of distinct low-temperature ``phases'', featuring, among others, regular-polyhedral, cluster-crystal, and worm-like structures. We highlight similarities and differences between these motifs and those observed on the triangular lattice under the same conditions. Finally, we discuss the relevance of our results for the bottom-up realization of spherical templates with desired functionalities.

cond-mat.stat-mech↗

arXiv2025

Effects of gravity on supersolid order in bubble-trapped bosons

Unveiling the principles behind self-organization in quantum systems is of paramount importance, both intrinsically and practically, in view of foreseeable technological applications. Recently, increasing attention is being paid to atomic systems in curved geometries, which are a promising platform for the discovery of new emergent phenomena. A notable example is that of a gas of ultracold atoms loaded into a thin spherical shell, according to a protocol introduced by Zobay and Garraway more than twenty years ago. However, gravity prevents a dilute assembly of atoms from uniformly spreading throughout the shell, which explains why experiments on the condensation and superfluidity of bubble-trapped gases are usually conducted in space under microgravity conditions. In this paper, we focus instead on strongly-interacting quantum particles in a bubble trap, choosing the cluster supersolid of soft-core bosons as testbed. To study the impact of gravity on supersolid order, we consider a gedanken experiment in which the strength of gravity relative to the core repulsion is gradually enhanced. Using path integral Monte Carlo simulations, we trace the parallel evolution of system structure and superfluidity at low temperature, finding that the latter is sizeable only when gravity is a small perturbation or, at the other extreme, so strong that particles are all gathered in one cluster at the bottom of the trap. Finally, we assess the relevance of gravity for the equilibrium behavior of ultracold Rydberg-dressed atoms in a bubble trap, concluding that in some cases clues of the supersolid phase in the absence of gravity could be found even in a laboratory on Earth.

cond-mat.quant-gas↗

arXiv2024

Liquid-liquid transition in a Bose fluid near collapse

Discovering novel emergent behavior in quantum many-body systems is a main objective of contemporary research. In this paper, we explore the effects on phases and phase transitions of the proximity to a Ruelle-Fisher instability, marking the transition to a collapsed state. To accomplish this, we study by quantum Monte Carlo simulations a two-dimensional system of soft-core bosons interacting through an isotropic finite-ranged attraction, with a parameter $η$ describing its strength. If $η$ exceeds a characteristic value $η_c$, the thermodynamic limit is lost, as the system becomes unstable against collapse. We investigate the phase diagram of the model for $η\lesssimη_c$, finding -- in addition to a liquid-vapor transition -- a first-order transition between two liquid phases. Upon cooling, the high-density liquid turns superfluid, possibly above the vapor-liquid-liquid triple temperature. As $η$ approaches $η_c$, the stability region of the high-density liquid is shifted to increasingly higher densities, a behavior at variance with distinguishable quantum or classical particles. Finally, for $η$ larger than $η_c$ our simulations yield evidence of collapse of the low-temperature fluid for any density; the collapsed system forms a circular cluster whose radius is insensitive to the number of particles.

cond-mat.stat-mech↗

arXiv2024

Supersolid phases of bosonic particles in a bubble trap

Confinement can have a considerable effect on the behavior of particle systems, and is therefore an effective way to discover new phenomena. A notable example is a system of identical bosons at low temperature under an external field mimicking an isotropic bubble trap, which constrains the particles to a portion of space close to a spherical surface. Using Path Integral Monte Carlo simulations, we examine the spatial structure and superfluid fraction in two emblematic cases. First, we look at soft-core bosons, finding the existence of supersolid cluster arrangements with polyhedral symmetry; we show how different numbers of clusters are stabilized depending on the trap radius and the particle mass, and we characterize the temperature behavior of the cluster phases. A detailed comparison with the behavior of classical soft-core particles is provided too. Then, we examine the case, of more immediate experimental interest, of a dipolar condensate on the sphere, demonstrating how a quasi-one-dimensional supersolid of clusters is formed on a great circle for realistic values of density and interaction parameters. Crucially, this supersolid phase is only slightly disturbed by gravity. We argue that the predicted phases can be revealed in magnetic traps with spherical-shell geometry, possibly even in a lab on Earth. Our results pave the way for future simulation studies of correlated quantum systems in curved geometries.

cond-mat.quant-gas↗

arXiv2022

Classical and Quantum Gases on a Semiregular Mesh

The main objective of a statistical mechanical calculation is drawing the phase diagram of a many-body system. In this respect, discrete systems offer the clear advantage over continuum systems of an easier enumeration of microstates, though at the cost of added abstraction. With this in mind, we examine a system of particles living on the vertices of the (biscribed) pentakis dodecahedron, using different couplings for first and second neighbor particles to induce a competition between icosahedral and dodecahedral orders. After working out the phases of the model at zero temperature, we carry out Metropolis Monte Carlo simulations at finite temperature, highlighting the existence of smooth transitions between distinct "phases", The sharpest of these crossovers are characterized by hysteretic behavior near zero temperature, which reveals a bottleneck issue for Metropolis dynamics in state space. Next, we introduce the quantum (Bose-Hubbard) counterpart of the previous model and calculate its phase diagram at zero and finite temperatures using the decoupling approximation. We thus uncover, in addition to Mott insulating "solids", also the existence of supersolid "phases" which progressively shrink as the system is heated up. We argue that a quantum system of the kind described here can be realized with programmable holographic optical tweezers.

cond-mat.quant-gas↗

arXiv2022

Condensation and crystal nucleation in a lattice gas with a realistic phase diagram

We reconsider model II of [J. Chem. Phys. 1968, 49, 1778--1783], a two-dimensional lattice-gas system featuring a crystalline phase and two distinct fluid phases (liquid and vapor). In this system, a particle prevents other particles from occupying sites up to third neighbors on the square lattice, while attracting (with decreasing strength) particles sitting at fourth- or fifth-neighbor sites. To make the model more realistic, we assume a finite repulsion at third-neighbor distance, with the result that a second crystalline phase appears at higher pressures. However, the similarity with real-world substances is only partial: on closer inspection the alleged liquid-vapor transition turns out to be a continuous (albeit sharp) crossover, even near the putative triple point. Closer to the standard picture is instead the freezing transition, as we show by computing the free-energy barrier to crystal nucleation from the "liquid".

cond-mat.stat-mech↗

arXiv2021

Early stages of aggregation in fluid mixtures of dimers and spheres: a theoretical and simulation study

We use Monte Carlo simulation and the Reference Interaction Site Model (RISM) theory of molecular fluids to investigate a simple model of colloidal mixture consisting of dimers, made up of two tangent hard monomers of different size, and hard spheres. In addition to steric repulsion, the two species interact via a square-well attraction only between small monomers and spheres. Recently, we have characterized the low-temperature regime of this mixture by Monte Carlo, reporting on the spontaneous formation of a wide spectrum of supramolecular aggregates [Prestipino et al, J. Phys. Chem. B, 2019, 123, 9272]. Here we focus on a regime of temperatures where, on cooling, the appearance of local inhomogeneties first, and the early stages of aggregation thereafter, are observed. In particular, we find signatures of aggregation in the onset of a low-wavevector peak in the structure factors of the mixture, as computed by both theory and simulation. Then, we link the structural information to the microscopic arrangement through a detailed cluster analysis of Monte Carlo configurations. In this regard, we devise a novel method to compute the maximum distance for which two spheres can be regarded as bonded together, a crucial issue in the proper identification of fluid aggregates. The RISM theory provides relatively accurate structural and thermodynamic predictions in comparison with Monte Carlo, but with slightly degrading performances as the fluid progresses inside the locally inhomogeneous phase. Our study certifies the efficacy of the RISM approach as a useful complement to numerical simulation for a reasoned analysis of aggregation properties in colloidal mixtures.

cond-mat.soft↗

arXiv2021

Self-assembled structures of colloidal dimers and disks on a spherical surface

We study the self-assembly on a spherical surface of a model for a binary mixture of amphiphilic dimers in the presence of guest particles via Monte Carlo (MC) computer simulation. All particles have a hard core, but one monomer of the dimer also interacts with the guest particle by means of a short-range attractive potential. We observe the formation of aggregates of various shape as a function of the composition of the mixture and of the size of guest particles. Our MC simulations are a further step towards a microscopic understanding of experiments on colloidal aggregation over curved surfaces, such as oil droplets.

cond-mat.soft↗

arXiv2021

Bose-Hubbard model on polyhedral graphs

Ever since the first observation of Bose-Einstein condensation in the nineties, ultracold quantum gases have been the subject of intense research, providing a unique tool to understand the behavior of matter governed by the laws of quantum mechanics. Ultracold bosonic atoms loaded in an optical lattice are usually described by the Bose-Hubbard model or a variant of it. In addition to the common insulating and superfluid phases, other phases (like density waves and supersolids) may show up in the presence of a short-range interparticle repulsion and also depending on the geometry of the lattice. We herein explore this possibility, using the graph of a convex polyhedron as "lattice" and playing with the coordination of nodes to promote the wanted finite-size ordering. To accomplish the job we employ the method of decoupling approximation, whose efficacy is tested in one case against exact diagonalization. We report zero-temperature results for two Catalan solids, the tetrakis hexahedron and the pentakis dodecahedron, for which a thorough ground-state analysis reveals the existence of insulating "phases" with polyhedral order and a widely extended supersolid region. The key to this outcome is the unbalance in coordination between inequivalent nodes of the graph. The predicted phases can be probed in systems of ultracold atoms using programmable holographic optical tweezers.

cond-mat.quant-gas↗

arXiv2021

Entropy Multiparticle Correlation Expansion for a Crystal

As first shown by H. S. Green in 1952, the entropy of a classical fluid of identical particles can be written as a sum of many-particle contributions, each of them being a distinctive functional of all spatial distribution functions up to a given order. By revisiting the combinatorial derivation of the entropy formula, we argue that a similar correlation expansion holds for the entropy of a crystalline system. We discuss how one- and two-body entropies scale with the size of the crystal, and provide fresh numerical data to check the expectation, grounded on theoretical arguments, that both entropies are extensive quantities.

cond-mat.stat-mech↗

arXiv2021

Ultracold Bosons on a Regular Spherical Mesh

I study the zero-temperature phase behavior of bosonic particles living on the nodes of a regular spherical mesh ("Platonic mesh") and interacting through an extended Bose-Hubbard Hamiltonian. Only the hard-core version of the model is considered here, for two instances of Platonic mesh. Using the mean-field decoupling approximation, I show that the system may exist in various ground states, which can be regarded as analogs of gas, solid, supersolid, and superfluid. For one mesh, by comparing the theoretical results with the outcome of numerical diagonalization, I manage to uncover the signatures of diagonal and off-diagonal spatial orders in a finite quantum system.

cond-mat.quant-gas↗

arXiv2020

Complex Self-Assembly from Simple Interaction Rules in Model Colloidal Mixtures

Building structures with hierarchical order through the self-assembly of smaller blocks is not only a prerogative of nature, but also a strategy to design artificial materials with tailored functions. We explore in simulation the spontaneous assembly of colloidal particles into extended structures, using spheres and size-asymmetric dimers as solute particles, while treating the solvent implicitly. Besides rigid cores for all particles, we assume an effective short-range attraction between spheres and small monomers to promote, through elementary rules, dimer-mediated aggregation of spheres. Starting from a completely disordered configuration, we follow the evolution of the system at low temperature and density, as a function of the relative concentration of the two species. When spheres and large monomers are of same size, we observe the onset of elongated aggregates of spheres, either disconnected or cross-linked, and a crystalline bilayer. As spheres grow bigger, the self-assembling scenario changes, getting richer overall, with the addition of flexible membrane sheets with crystalline order and monolayer vesicles. With this wide assortment of structures, our model can serve as a viable template to achieve a better control of self-assembly in dilute suspensions of microsized particles.

cond-mat.soft↗

arXiv2019

Ground state of weakly repulsive soft-core bosons on a sphere

We study a system of penetrable bosons embedded in a spherical surface. Under the assumption of weak interaction between the particles, the ground state of the system is, to a good approximation, a pure condensate. We employ thermodynamic arguments to investigate, within a variational ansatz for the single-particle state, the crossover between distinct finite-size "phases" in the parameter space spanned by the sphere radius and the chemical potential. In particular, for radii up to a few interaction ranges we examine the stability of the fluid phase with respect to a number of crystal-like arrangements having the symmetry of a regular or semi-regular polyhedron. We find that, while quantum fluctuations keep the system fluid at low density, upon compression it eventually becomes inhomogeneous, i.e., particles gather together in clusters. As the radius increases, the nature of the high-density aggregate varies and we observe a sequence of transitions between different cluster phases ("solids"), whose underlying rationale is to maximize the coordination number of clusters, while ensuring at the same time the proper distance between each neighboring pair. We argue that, at least within our mean-field description, every cluster phase is supersolid.

cond-mat.quant-gas↗

arXiv2018

Freezing of soft-core bosons at zero temperature: A variational theory

The properties of a macroscopic assembly of weakly-repulsive bosons at zero temperature are well described by Gross-Pitaevskii mean-field theory. According to this formalism the system exhibits a quantum transition from superfluid to cluster supersolid as a function of pressure. We develop a thermodynamically rigorous treatment of the different phases of the system by adopting a variational formulation of the condensate wave function --- represented as a sum of Gaussians --- that is amenable to exact manipulations. Not only is this description quantitatively accurate, but it is also capable to predict the order (and sometimes even the location) of the transition. We consider a number of crystal structures in two and three dimensions and determine the phase diagram. Depending on the lattice, the transition from fluid to solid can be first-order or continuous, a lower coordination entailing a milder transition. In two dimensions, crystallization would occur at the same pressure on three distinct lattices (square, honeycomb, and stripes), all providing metastable phases with respect to the triangular crystal. A similar scenario holds in three dimensions, where the simple-cubic and diamond crystals also share a common melting point; however, the stable crystal at low pressure is typically fcc. Upon compression and depending on the shape of the potential, the fcc crystal may transform into hcp. We conclude by sketching a theory of the solid-fluid interface and of quantum nucleation of the solid from the fluid.

cond-mat.quant-gas↗

arXiv2018

The barrier to ice nucleation in monatomic water

Crystallization from a supercooled liquid initially proceeds via the formation of a small solid embryo (nucleus), which requires surmounting an activation barrier. This phenomenon is most easily studied by numerical simulation, using specialized biased-sampling techniques to overcome the limitations imposed by the rarity of nucleation events. Here, I focus on the barrier to homogeneous ice nucleation in supercooled water, as represented by the monatomic-water model, which in the bulk exhibits a complex interplay between different ice structures. I consider various protocols to identify solidlike particles on a computer, which perform well enough for the Lennard-Jones model, and compare their respective impact on the shape and height of the nucleation barrier. It turns out that the effect is stronger on the nucleus size than on the barrier height. As a by-product of the analysis, I determine the structure of the nucleation cluster, finding that the relative amount of ice phases in the cluster heavily depends on the method used for classifying solidlike particles. Moreover, the phase which is most favored during the earlier stages of crystallization may happen, depending on the nucleation coordinate adopted, to be different from the stable polymorph. Therefore, the quality of a reaction coordinate cannot be assessed simply on the basis of the barrier height obtained. I explain how this outcome is possible and why it just points out the shortcoming of collective variables appropriate to simple fluids in providing a robust method of particle classification for monatomic water.

cond-mat.soft↗