arXiv subjects

Adrian Del Maestro

Publications and source records attributed to Adrian Del Maestro.

At least 19 recordsLinked to original sources

arXiv2026

Interface Engineering of Helium Confinement in Argon-Preplated MCM-41 Nanopores

Atomic-scale modification of mesopore interfaces provides a route to tune the confinement experienced by adsorbed fluids, but how a specific interface preparation translates into the resulting microscopic confinement potential remains unclear. Here, we show that preplating MCM-41 with an argon monolayer modifies the effective pore interface by occupying strongly attractive regions of the heterogeneous silica surface and screening its atomic-scale corrugation. Grand-canonical Monte Carlo simulations of argon adsorption, low-temperature molecular dynamics, and helium test-particle insertion are combined with adsorption isotherms and neutron-scattering measurements to characterize the preplated pore at the atomic scale. Helium test-particle insertion calculations show that the modified interface shifts the helium adsorption minimum to an annular region inside the pore and produces a confinement landscape dominated by a smooth radial component. The resulting radial confinement potential can be described by a continuum cylindrical model, providing microscopic support for the effective potential used in earlier quantum Monte Carlo studies. Residual corrugation persists over multiple spatial scales and is accurately captured by a Gaussian process surrogate. These results demonstrate how atomic preplating can tailor nanopore confinement and provide an experimentally constrained microscopic potential for predictive studies of confined quantum fluids.

cond-mat.mtrl-sci↗

arXiv2026

Bosonic Condensed Phase Real-time Dynamics from Ring Polymer Molecular Dynamics

We present a method for approximating real-time correlation functions and quantum transport coefficients of bosonic condensed phases. The direct evaluation of quantum real-time correlation functions in the path integral formulation is impossible due to a severe dynamical sign problem. Evaluating imaginary-time correlation functions and inverting them using analytic continuation is famously ill-posed. Ring polymer molecular dynamics (RPMD) provides an alternative approach resulting in accurate approximations for real-time correlation functions of condensed phases but neglects exchange effects. In this work, we develop a bosonic RPMD method, which is exact in the harmonic, short time, and high temperature limits. A critical enabling observation is that the Kubo-transformed correlation function for bosons is real only when the correlated observables are symmetric under exchange. We benchmark the method on harmonic and anharmonic model systems and then use it to directly obtain the Lieb-Liniger gas density-density real-time correlation functions at various temperatures and momentum transfers. This work enables the direct simulation of finite-temperature, real-time dynamics of large bosonic condensed phases using RPMD for the first time.

physics.chem-ph↗

arXiv2026

Detection of a Rényi Index Dependent Transition in Entanglement Entropy Scaling

The scaling of entanglement with subsystem size encodes key information about phases and criticality, but the von Neumann entropy is costly to access in experiments and simulations, often requiring full state tomography. The second Rényi entropy is readily measured using two-copy protocols and is often used as a proxy for the von Neumann entanglement entropy, where it is assumed to track its asymptotic scaling. Sugino and Korepiny (Int. J. Mod. Phys. B 32, 1850306 (2018)) revealed that in the ground state of some highly constrained spin models, the scaling of the von Neumann and Rényi entropies can differ, varying from power law to logarithmic scaling as a function of the Rényi index. Here, we construct a number-conserving many-body state that demonstrates a Rényi-index-dependent change in the leading entanglement scaling, generalizing previous results to the case of interacting fermions. We introduce a symmetry-aware lower bound on the von Neumann entropy built from charge-resolved Rényi entropies that can provide a protocol for diagnosing anomalous entanglement scaling from experimentally accessible data.

cond-mat.str-el↗

arXiv2026

The two-particle density matrix of a Luttinger liquid

Two-particle coherence is the first level of the reduced-density-matrix hierarchy that contains correlations inaccessible to single-particle observables, yet analytic two-particle density matrices are rare even in one dimension. We derive a closed, finite-size expression for the equal-time two-particle reduced density matrix of spinless fermions in a Tomonaga-Luttinger liquid using constructive bosonization with an explicit ultraviolet cutoff. In addition to the familiar Luttinger parameter $K$-dependent exponent $γ^2=(K+K^{-1}-2)/2$ which governs the spatial decay of matrix elements, the result exposes a second exponent, $λ=(K^{-1}-K)/2$, which encodes correlations between opposite chiralities and controls the off-diagonal structure. The diagonal limit of the two-particle reduced density matrix yields density correlations and the static structure factor, while its coherences resolve algebraic $2k_F$ charge-density-wave correlations for repulsion and odd-parity p-wave pairing correlations for attraction. After fixing the cutoff from the one-particle density matrix, the analytic result quantitatively reproduces density matrix renormalization group calculations of the interacting J-V chain within the Luttinger liquid regime. The result connects universal Luttinger liquid scaling with observables in finite microscopic systems.

cond-mat.str-el↗

arXiv2026

Edge Reconstruction in a Quantum Spin Hall Insulator

We study interaction-driven edge reconstruction in a quantum spin Hall insulator described by the Bernevig-Hughes-Zhang model with Kanamori-Hubbard interactions using the real-space density matrix renormalization group method in both the grand-canonical and canonical ensembles. For a two-dimensional cylinder with a smooth edge, we identify discrete particle-number transitions that lead to a spin-polarized edge state stabilized by an emergent ferromagnetic exchange interaction. The reconstruction is orbital-selective, occurring predominantly in the $s$-orbital channel. Our results reveal a microscopic mechanism for emergent fluctuating moments at the edge that could compromise the topological protection of helical edge states by time reversal symmetry.

cond-mat.mes-hall↗

arXiv2026

Compact Spin-Charge Separated Neural Quantum States for Valence-Bond States

Neural-network quantum states (NQS) provide a flexible nonlinear representation of quantum many-body wavefunctions, but their efficiency depends sensitively on whether the architecture reflects the sign structure and constrained Hilbert space of the target state. In this work, we propose a solvable-point-guided strategy: design the architecture at an exactly solvable point where the correct local rules can be read off, then refine to the non-exact regime by enlarging only the kernel size and hidden dimension. The strategy is built from four physics-motivated designs: a stride-matched local-rule convolution, geometric pooling, a sign-resolving $\tanh(x^{2k+1})$ activation, and explicit spin-hole sector separation. We test this approach on quasi-one-dimensional valence-bond-solid (VBS) states and their doped soliton variants (sVBS), the exact ground states of a $t$-$J$-like model with a single mobile hole. In finite-size benchmarks, this architecture reaches high fidelity for the exact sVBS state with substantially fewer parameters than generic fully connected, convolutional, and transformer baselines tested under the same setup. For the spin sector, the learned local rule transfers from small to larger systems without retraining. Away from the solvable point, increasing kernel size and hidden dimension systematically improves accuracy, and the model shows approximately $L^2$ parameter scaling in the gapless regime for system size $L$, compared with approximately $L^4$ for matrix-product states in the same regime. Our work establishes a recipe for compact NQS in sign-structured, constrained Hilbert spaces and paves the pathway to physics-informed architectures for the broader $t$-$J$ and Hubbard families.

cond-mat.str-el↗

arXiv2026

Physically Constrained Ensemble Gaussian Process Modelling for Expensive Quantum Systems with Heteroskedastic Noise

Accurate modeling of quantum many-body systems often requires computationally expensive simulations such as Density Matrix Renormalization Group (DMRG) or Quantum Monte Carlo (QMC) calculations. These methods, while precise, impose significant time and resource constraints, limiting their use in exhaustive parameter exploration. Moreover, these expensive simulations can contain variable errors over the large unknown parameter space, which needs to be quantified and propagated. Thus, predictive modelling is required to estimate the functional space accurately over scarcely sampled data with heteroskedastic noise, while preserving the physical relevance of the estimation. Therefore, we present a Physically Constrained Ensemble Gaussian Process (pc-EGP) framework designed to efficiently model complex and noisy quantum systems under physical consistency constraints. The proposed method first enforces physical constraints as a user controlled weighted penalty to the data-driven loss function of the Gaussian Process (GP) surrogates. Then an ensemble of such GP models is trained with variable noisy simulations via numerical quadrature method where these multiple GP(s) at different nodes is integrated as a quadrature weighted average. We first demonstrate the framework on synthetically generated data before applying to quantum systems. In the first case study, we leverage DMRG simulations of the Bose-Hubbard Model to predict the critical interaction parameter Uc governing the superfluid-to-Mott-insulator transition. In the second case study, we demonstrate our method on QMC simulations, of a quantum liquid confined inside a nanoporous silicate with the goal of optimizing a chemical environment to realize a one-dimensional superfluid. Compared to conventional GP, pc-EGP achieves a better balance of accuracy and physically meaningful predictions.

physics.comp-ph↗

arXiv2026

Non-covalent Interactions at cm$^{-1}$ Accuracy: Data Efficient Physics-Informed Distillation for Machine Learning Interatomic Potentials

Foundation models in atomistic machine learning encode interaction physics across diverse atomic environments, but whether that structure can be transferred when building specialist potentials at quantum-chemical accuracy remains open. Here we show that knowledge distillation from a pretrained universal machine-learning interatomic potential (MLIP), followed by coupled-cluster fine-tuning with single and double excitations and perturbative triples [CCSD(T)], transfers not only low-cost labels but a physically meaningful prior on interaction length scales, anisotropy, and the repulsive-dispersive balance, which CCSD(T) data then sharpens to quantum-chemical accuracy. For He--benzene, fine-tuning with 30% of the CCSD(T) data outperforms direct training using the full 80%; a 60% reduction in the high-fidelity compute budget. A symmetry-adapted perturbation theory (SAPT)-informed adaptive short-range/long-range architecture further lowers the validation MAE from 0.75 1/cm to 0.49 1/cm. Across a circumarene series of polycyclic aromatic hydrocarbons (PAHs), swapping the MLIP teacher under an otherwise identical pipeline changes the coronene error by an order of magnitude while leaving the larger PAHs stable, direct evidence that distillation transfers physical structure, not labels alone. Together, these results identify the choice of pretrained teacher as a primary design axis for data-efficient quantum-chemical-accuracy potentials, alongside architecture and training protocol.

physics.chem-ph↗

arXiv2026

Superfluidity in the spin-1/2 XY model with power-law interactions

In trapped-ion quantum simulators, effective spin-1/2 XY interactions can be engineered via laser-induced coupling between internal atomic states and collective phonon modes. In the simplest one-dimensional ($1d$) traps, these interactions decay as a power-law with distance $1/r^α$, with a tunable exponent $α$. For small $α$, the resulting long-range $1d$ XY model exhibits continuous symmetry breaking, in marked contrast to its nearest neighbor counterpart. In this paper, we examine this model near the phase transition at $α_c$ from the lens of the spin stiffness, or superfluid density. We develop a stochastic series expansion (SSE) quantum Monte Carlo (QMC) simulation and a generalized winding number estimator to measure the superfluid density in the presence of power-law interactions, which we test against exact diagonalization for small lattice sizes. Our results show how conventional superfluidity in the $1d$ XY model is enhanced in the long-range interacting regime. This is observed as a diverging superfluid density as $α\rightarrow 0$ in the thermodynamic limit, which we show is consistent with linear spin-wave theory. Finally, we define a normalized superfluid density estimator that clearly distinguishes the short, medium, and long-range interacting regimes, providing a novel QMC probe of the critical value $α_c$.

cond-mat.quant-gas↗

arXiv2026

Orbital glass conceals missing magnetic entropy in a relativistic Mott insulator

Coupling between different degrees of freedom (DOF) in an electronic material leads to exotic phases of matter characterized by complex and competing order parameters as well as emergent excitations. Building a microscopic understanding of these order parameters and their mutual relationship is hindered by the fact that different orders often mask each others' response to conventional experimental probes. Here, we reveal how to disentangle responses from distinct orders that arise from the coupling between the spin and orbital DOF. Our method uses a phase sensitive technique that measures ground state properties by independently resolving interactions of different symmetries. This allows us to directly detect an orbital glass state caused by competing interactions in the $5d^1$ relativistic Mott insulator Ba$_2$NaOsO$_6$. We observe short-range orbital order up to 380 K and a dramatic increase of orbital dispersion near the magnetic phase transition. This orbital dispersion generates a directional ordering, $\textit{i.e.}$, it forms an orbital nematic state which breaks the rotational symmetry of the crystal. We establish that the orbital nematic state induces the magnetic ordering. The presence of this short-range orbital order well above the magnetic phase transition solves the long-standing puzzle of missing entropy in this material.

cond-mat.str-el↗

arXiv2026

Quantum simulation of Motzkin spin chain with Rydberg atoms

Motzkin spin chain is a well-known mathematical model with connections to symmetry-protected topological phases, such as the Haldane phase, as well as to concepts in the AdS/CFT correspondence. They exhibit highly entangled ground states that violate the area law and are exceptionally difficult to simulate with conventional numerical methods. Numerical simulations of the Motzkin ground state become further challenging at large system sizes due to their high-dimensional spin structure, rendering it a natural test bed for quantum simulation with ultra-cold systems. Here, we propose a Rydberg-atom based quantum simulation scheme that effectively realizes Motzkin spins using an experimentally accessible set of parameters. We show that the resulting effective Motzkin ground state reproduces the characteristic entanglement scaling and the block-structure properties of the reduced density matrix associated with the ideal Motzkin state. Our results establish a pathway toward a concrete experimental realization of Motzkin spins beyond purely mathematical constructions, opening avenues for exploring other similar exotic non-area-law entangled phases in programmable Rydberg simulators.

quant-ph↗

arXiv2026

Accurate Helium-Benzene Potential: from CCSD(T) to Gaussian Process Regression

The accurate modeling of non-covalent interactions between helium and graphitic materials is important for understanding quantum phenomena in reduced dimensions, with the helium-benzene complex serving as the fundamental prototype. However, creating a quantitatively reliable potential energy surface (PES) for this weakly bound system remains a significant computational challenge. In this work, we present a comprehensive, multi-level investigation of the He-Bz interaction, establishing benchmark energies using high-level coupled-cluster singles-and-doubles with perturbative triples (CCSD(T)) methods extrapolated to the complete basis set limit and assessing higher-order (CCSDT(Q)) contributions. We use symmetry-adapted perturbation theory (SAPT) to benchmark it against CCSD(T) and to decompose the interaction into its physical components-confirming it is dominated by a balance between dispersion and exchange-repulsion. A continuous, three-dimensional PES is constructed from discrete ab initio points using multifidelity Gaussian process regression that combines density functional theory results with sparse coupled-cluster energies. The result is a highly accurate PES with sub-cm-1 accuracy that obeys physical laws. This new PES is applied to path integral Monte Carlo (PIMC) simulations to study the solvation of 4He atoms on benzene at low temperatures. Our PIMC results reveal qualitatively different solvation behavior, particularly in the filling of adsorption layers, when compared to simulations using commonly employed empirical Lennard-Jones potentials. This work provides a benchmark PES essential for accurate many-body simulations of helium on larger polycyclic aromatic hydrocarbons towards graphene.

physics.chem-ph↗

arXiv2025

Combining Harmonic Sampling with the Worm Algorithm to Improve the Efficiency of Path Integral Monte Carlo

We propose an improved Path Integral Monte Carlo (PIMC) algorithm called Harmonic PIMC (H-PIMC) and its generalization, Mixed PIMC (M-PIMC). PIMC is a powerful tool for studying quantum condensed phases. However, it often suffers from a low acceptance ratio for solids and dense confined liquids. We develop two sampling schemes especially suited for such problems by dividing the potential into its harmonic and anharmonic contributions. In H-PIMC, we generate the imaginary time paths for the harmonic part of the potential exactly and accept or reject it based on the anharmonic part. In M-PIMC, we restrict the harmonic sampling to the vicinity of local minimum and use standard PIMC otherwise, to optimize efficiency. We benchmark H-PIMC on systems with increasing anharmonicity, improving the acceptance ratio and lowering the auto-correlation time. For weakly to moderately anharmonic systems, at $β\hbar ω=16$, H-PIMC improves the acceptance ratio by a factor of 6-16 and reduces the autocorrelation time by a factor of 7-30. We also find that the method requires a smaller number of imaginary time slices for convergence, which leads to another two- to four-fold acceleration. For strongly anharmonic systems, M-PIMC converges with a similar number of imaginary time slices as standard PIMC, but allows the optimization of the auto-correlation time. We extend M-PIMC to periodic systems and apply it to a sinusoidal potential. Finally, we combine H- and M-PIMC with the worm algorithm, allowing us to obtain similar efficiency gains for systems of indistinguishable particles.

physics.comp-ph↗

arXiv2025

Localization and Wetting of 4He Inside Pre-plated Nanopores

Low dimensional quantum fluids, where one can probe the effects of enhanced thermal and quantum fluctuations on macroscopic quantum wavefunctions, can be experimentally realized through transverse physical confinement of superfluid helium on scales smaller than the coherence length. Reaching this scale is difficult, requiring confinement in single or multiple pores with nanometer radii. Porous silicates such as MCM-41 have a pore radius larger than the coherence length of 4He, and in this work we systematically explore the possibility of pre-plating pores with different elements to reduce the pore size without localizing the confined superfluid. Through a direct solution of the few-body Schrodinger equation combined with quantum Monte Carlo simulations, we explore the behavior of helium confined inside cylindrical nanopores for a range of pre-plating elements, including rare gases and alkali metals. For rare gases, we find that helium remains strongly attracted to the pore walls and any atoms in the core form an incompressible liquid. For alkali metals such as Cs, weak interactions between helium and the pre-plating material prevent localization near the walls and enable delocalization in the pore center. Our results extend previous results for helium wetting on flat two dimensional coated substrates to the curved geometry inside nanopores, and demonstrate that alkali pre-plated nanopores may enable a tunable one-dimensional confined quantum liquid of helium.

cond-mat.mes-hall↗

arXiv2025

Direct Visualization of a Disorder Driven Electronic Smectic Phase in Nonsymmorphic Square-Net Semimetal GdSbTe

Electronic liquid crystal (ELC) phases are spontaneous symmetry breaking states believed to arise from strong electron correlation in quantum materials such as cuprates and iron pnictides. Here, we report a direct observation of a smectic phase in a weakly correlated nonsymmorphic square-net semimetal GdSbxTe2-x. Incommensurate smectic charge modulation and intense local unidirectional nanostructure, which coexist with Dirac fermions across Fermi level, are visualized by using spectroscopic imaging - scanning tunneling microscopy. As materials with highly mobile carriers are mostly weakly correlated, the discovery of such an ELC phase are anomalous and raise questions on the origin of their emergence. Specifically, we demonstrate how chemical substitution generates these symmetry breaking phases before the system undergoes a charge density wave (CDW) - orthorhombic structural transition. Our results highlight the importance of impurities in realizing ELC phases and present a new material platform for exploring the interplay among quenched disorder, Dirac fermions and electron correlation.

cond-mat.str-el↗

arXiv2025

Interaction-Driven Topological Transitions in Monolayer TaIrTe$_4$

Discovering materials that combine topological phenomena with correlated electron behavior is a central pursuit in quantum materials research. Monolayer TaIrTe$_4$ has recently emerged as a promising platform in this context, hosting robust quantum spin Hall insulator (QSHI) phases both within a single-particle gap and within a correlation-induced gap arising from van Hove singularities (vHSs), accessed via electrostatic doping. Its intrinsic monolayer nature offers exceptional tunability and the potential to realize a versatile array of interaction-driven topological phases. In this work, we combine theory and experiment to map the phase landscape of monolayer TaIrTe$_4$. Using Hartree-Fock calculations, we investigate the interaction-driven phase diagram near the vHSs under commensurate filling conditions. By systematically tuning the dielectric screening and strain, we uncover a rich set of ground states--including QSHI, trivial insulator, higher-order topological insulator, and metallic phase--among which are interaction-driven topological phase transitions. Experimentally, we perform both local and nonlocal transport measurements across a broad set of devices, which--due to unavoidable strain variations during fabrication-realize several phases consistent with theoretical predictions. Together, our results lay the groundwork for understanding correlation-driven topological phenomena in TaIrTe$_4$ and open new directions for engineering exotic quantum phases in low-dimensional materials beyond the limitations of moiré superlattices.

cond-mat.str-el↗

arXiv2025

Novel Experimental Platform to realize One-dimensional Quantum Fluids

Templated porous materials, such as MCM-41, due to the uniformity of their onedimensional structure and scalability in synthesis, have emerged as an attractive medium for studying one-dimensional quantum fluids. However, the experimental challenge of synthesizing these materials with pore radii smaller than 15 Angstroms hinders the realization of a one-dimensional quantum liquid of helium within such systems, as the coherence length of helium is shorter than the pore radius. Recently, DelMaestro et. al. have preplated MCM-41 with Ar resulting in a reduction of the pore size and a softening of the adsorption potential allowing them to observe 1D Tomanga-Luttinger liquid like behavior. In this paper we present a novel method to obtain an even more ideal environment for studying the behavior of 1D 4He. We propose preplating MCM-41 pores with cesium (Cs) metal. The non-wetting nature of helium on a Cs-coated surface, coupled with the large atomic radius of cesium, creates an optimal environment for confining a quantum liquid of helium in one-dimensional geometry. We present preliminary measurements of adsorption isotherms and Small Angle X-ray Scattering studies that 1reveal a reduction in pore radius upon preplating MCM-41 with Cs, demonstrating promising prospects for facilitating the realization of one-dimensional quantum fluids in templated porous materials.

cond-mat.mtrl-sci↗

arXiv2025

Berezinskii-Kosterlitz-Thouless Renormalization Group Flow at a Quantum Phase Transition

We present a controlled numerical study of the Berezinskii-Kosterlitz-Thouless (BKT) transition in the one-dimensional Bose-Hubbard model at unit filling, providing evidence of the characteristic logarithmic finite-size scaling of the BKT transition. Employing density matrix renormalization group and quantum Monte Carlo simulations under periodic boundary conditions, together with a systematic finite-size scaling analysis of bipartite particle number fluctuations, we resolve boundary-induced complications that previously obscured critical scaling. We demonstrate that a suitably chosen central region under open boundaries reproduces universal RG signatures, reconciling earlier discrepancies. Finally, leveraging a non-parametric Bayesian analysis, we determine the critical interaction strength with high precision, establishing a benchmark for BKT physics in one-dimensional quantum models.

cond-mat.quant-gas↗