Soft Condensed Matter
Characterization of the soft behavior of nematic elastomers over a range of temperature and strain rates
Alice Kutsyy, Adeline Wihardja, Victoria Lee et al. (+1 more)
Nematic elastomers are a particular class of
liquid crystal elastomers (LCEs) that exhibit both
liquid-crystalline order and rubber (entropic) elasticity. This combination makes them stimuli-responsive soft materials with a number of unusual thermo-mechanical properties. They have been proposed for various applications, including soft robotics, enhanced adhesion, and impact resistance. This paper presents a new experimental setup and a comprehensive
dataset characterizing the soft behavior of nematic elastomers over a range of temperatures and strain rates. We also fit the results to a recently developed model of nematic elastomers.
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All authors Alice Kutsyy, Adeline Wihardja, Victoria Lee, Kaushik Bhattacharya
Mesoscale and Nanoscale Physics
Space-Charge-Limited van der Waals Spin Transistor
Thomas K. M. Graham, Yu-Xuan Wang, Niranjana Renjith Nair et al. (+5 more)
Integrating semiconducting and
magnetic materials could combine transistor-like operation with nonvolatility and enable architectures such as logic-in-
memory. Here, we employ correlated electrical transport and scanning nitrogen-vacancy (NV) center
magnetic imaging to elucidate a
spin transistor concept that amalgamates vertical and lateral hopping transport inside a 2D
antiferromagnetic semiconductor, mechanistically distinct from vertical tunneling devices. Our device, based on a monolayer-
bilayer junction in CrSBr, displays
giant, gate-tunable magnetoresistance driven by the dual action of electrostatic doping on space-charge-limited lateral conduction and interlayer exchange coupling. Moreover, we visualize a field-trainable, layer-sharing effect that selects between coherent or domain-wall reversal at the
spin-flip transition, enabling multilevel, memristive conductance states. Our layer-dependent space charge mechanism for convergent electrical and
magnetic control opens opportunities to address limitations in contemporary computing.
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All authors Thomas K. M. Graham, Yu-Xuan Wang, Niranjana Renjith Nair, Kseniia Mosina, Kenji Watanabe, Takashi Taniguchi, Zdenek Sofer, Brian B. Zhou
Materials Science
Novel phases in the Fe-Si-O system at terapascal pressures
Nan Huang, Renata M. Wentzcovitch, Zepeng Wu et al. (+4 more)
The Fe-Si-O ternary system, central to modeling the interiors of terrestrial
planets, remains poorly constrained at Terapascal (TPa) pressures characteristic of super-Earth mantles. Using a combination of
crystal-structure prediction and ab initio calculations, we identify three ternary compounds stable near 1 TPa: P3 FeSiO4, P3 Fe4Si5O18, and P-3 FeSi2O6. The first two phases are thermodynamically stable at low temperatures, whereas P-3 FeSi2O6 becomes favored above approximately 2000 K. All three are metallic, paramagnetic, and adopt pseudo-binary arrangements derived from the FeO2 and SiO2 end-member structures. Their
crystal structures emerge through substitutions of Fe for Si in Fe2P-type SiO2 or of Si for Fe in Pnma-type FeO2, the stable elemental
oxides at ~1 TPa. This structural continuity suggests that Fe preferentially substitutes for Si in the canonical Mg-silicates expected at TPa pressures. Notably, these new pseudo-binaries accommodate Fe in six- and nine-fold coordination, in contrast to the eight-fold cubic coordination found in FeO at similar pressures. The thermodynamic conditions under which these phases form from FeO2 and SiO2 mixtures are clarified through quasi-harmonic free-energy calculations. These phases imply a fundamentally different pattern of Fe incorporation into Mg-silicates at TPa pressures compared with that inferred for Earth's mantle, i.e., mainly [Fe]Mg. Their stability may trigger silicate dissociation into
oxides ((Mg,Fe)2(Si,Fe)O4 -> 2(Mg,Fe)O + (Si,Fe)O2) at pressures below ~3 TPa, as expected in the Mg-Si-O system, with the extent of dissociation governed by iron content.
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All authors Nan Huang, Renata M. Wentzcovitch, Zepeng Wu, Feng Zheng, Bingxin Wu, Yang Sun, Shunqing Wu
Disordered Systems and Neural Networks
Symmetry-Protected Bipolar Skin Effect and its Topological Breakdown in Disordered Non-Hermitian Systems
Ali Tozar
The interplay between non-Hermitian
topology and disorder remains a central puzzle in open
quantum systems. While the non-Hermitian skin effect (NHSE) is known to be robust against weak perturbations, its fate under strong disorder, particularly in the presence of
spin-orbit coupling (SOC), is not fully understood. Here, we uncover a Z_2 topological bipolar skin effect in a non-Hermitian Rashba chain, where
spin-up and
spin-down eigenstates localize at opposite boundaries. By strictly computing the Lyapunov exponents and introducing a biorthogonal
spin-separation index, we map the global phase diagram and reveal a hierarchical breakdown of
topology. We demonstrate that the Z_2 skin effect is protected against moderate disorder but collapses into a trivial skin phase before the ultimate onset of Anderson localization. Our results establish a distinct regime of disorder-robust topological non-reciprocity, distinguishable from both the trivial bulk limit and the Anderson localized phase.
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Mesoscale and Nanoscale Physics · Cross-listed from physics.chem-ph
On-the-Fly Cavity-Molecular Dynamics of Vibrational Polaritons
Sachith Wickramasinghe, Amirhosein Amini and Arkajit Mandal
In this work, we combine the density functional tight-binding (DFTB) approach with a light-matter
Hamiltonian beyond the long-wavelength approximation to propagate the dynamics of vibrational polaritons formed by coupling molecular vibrations to confined radiation inside a Fabry-Pérot optical cavity. Here, we develop a parallelized propagation scheme with lightweight inter-CPU communication by exploiting the sparse nature of the light-matter interactions in the real space representation. We find that the computationally expensive Born charges required for our propagation can be replaced with the computationally inexpensive Mulliken charges to obtain qualitatively accurate linear spectra especially when the nonlinearity (arising from molecular vibrations) of the light-matter interaction term is not substantial. However, the same approach may not be suitable to be used for studying cavity modification of energy transport or chemical dynamics as this approximation leads to spurious heating of the light-matter hybrid system. We demonstrate the utility of this on-the-fly approach to compute angle resolved polaritonic spectra of water. We implement our approach as an open-source computational package, CavOTF, which is available on GitHub.
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Statistical Mechanics · Cross-listed from quant-ph
Excess work in counterdiabatic driving
Lucas P. Kamizaki and Marcus V. S. Bonança
Many years have passed since the conception of the quintessential method of shortcut to adiabaticity known as counterdiabatic driving (or transitionless
quantum driving). Yet, this method appears to be energetically cost-free and thus continually challenges the task of quantifying the amount of energy it demands to be accomplished. This paper proposes that the energy cost of controlling a closed
quantum system using the counterdiabatic method can also be assessed using the instantaneous excess work during the process and related quantities, as the time-averaged excess work. Starting from the Mandelstam-Tamm bound for driven dynamics, we have shown that the speed-up of counterdiabatic driving is linked with the spreading of energy between the eigenstates of the total
Hamiltonian, which is necessarily accompanied by transitions between these eigenstates. Nonetheless, although excess work can be used to quantify energetically these transitions, it is well known that the excess work is zero throughout the entire process under counterdiabatic driving. To recover the excess work as an energetic cost quantifier for counterdiabatic driving, we will propose a different interpretation of the parameters of the counterdiabatic
Hamiltonian, leading to an excess work different from zero. We have illustrated our findings with the Landau-Zener model.
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Soft Condensed Matter
Curvature Potential Formulation for Thin Elastic Sheets
Yael Cohen, Animesh Pandey, Yafei Zhang et al. (+2 more)
Thin sheets, from
graphene to biological membranes, exhibit wrinkling, folding, and thermal deformations driven by
geometric nonlinearities. They are treated using weakly nonlinear theories such as the Föppl-von Kármán equations, whose reliance on small slopes and a single-valued height field excludes large-slope and non-graph configurations even at small strain. We introduce a
geometric reformulation in terms of scalar stress and
curvature potentials that preserves the FvK structure while removing the graph restriction. We show that intrinsic
symmetries of these potentials, as opposed to
symmetries of the configuration, can persist when none is apparent in the
embedding, enabling analytical solutions of boundary-value problems inaccessible to the conventional height-based formulation. Finite-element comparisons validate the predictions under strong confinement. Together, the extended validity and tractability open analytical routes to fluctuating membranes, ribbons, and architected sheets.
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All authors Yael Cohen, Animesh Pandey, Yafei Zhang, Cy Maor, Michael Moshe
Mesoscale and Nanoscale Physics
Analytical approach to the magneto-fluorescence of triplet excitons
Yan Sun and A.D. Chepelianskii
The fluorescence of triplet
excitons and color-centers is strongly dependent on
magnetic field that mixes the zero field
spin eigenstates that determine the radiative recombination rates back into the singlet ground state through
spin-orbit coupling. For films of molecules, and polycrystalline color-centers samples an average over molecular orientations has to be performed to model the magneto-fluorescence lineshapes. This limits our analytical understanding of the lineshapes and complicates the analysis of the fluorescence dependence on
magnetic field. Here, we present a framework that allows to average over triplet molecular orientations analytically. Our approach provides very accurate numerical routines computing precisely the averages
matrix elements that appear in magneto-fluorescence and semi-analytical approximations that can be used to model experimental traces.
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Soft Condensed Matter
Yielding in dense active matter
Adil Ghaznavi, Saverio Rossi, Francesco Zamponi et al. (+1 more)
High-density granular active matter is a useful model for dense animal collectives and could be useful for designing reconfigurable materials that can flow or solidify on command. Recent work has demonstrated key similarities and differences between the mechanical response of dense active matter and its sheared passive counterpart, yet a constitutive law that predicts precisely how dense active matter flows or fails remains elusive. Here we study the yielding transition in dense active matter in the limit of slow driving and large persistence times, across a wide range of material preparations. Under shear, materials prepared to be very low energy or ultrastable are brittle, and well-described by elastoplastic constitutive laws. We show that under random active forcing, however, ultrastable materials are always ductile. We develop a modified elastoplastic model that captures and explains these observations, where the key parameter is the correlation length of the input active driving field. We also observe large parameter regimes where the plastic flow is surprisingly well-predicted by the input active driving field and not highly dependent on the structural disorder, suggesting new strategies for control.
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All authors Adil Ghaznavi, Saverio Rossi, Francesco Zamponi, M. Lisa Manning
Soft Condensed Matter
Tunable Thin Elasto-Drops
Antonin Eddi, Stéphane Perrard and Jishen Zhang
We present an experimental method to fabricate centimetric thin elastic capsules with highly uniform thickness and negligible bending stiffness using silicone elastomers. In our experiments, the capsules thickness is tunable at fabrication, while internal pressure and hoop (circumferential) stress are adjustable via hydrostatic inflation once the capsules are filled and immersed in water. Capsules mechanics are probed through hydro-elastic waves generated by weak mechanical perturbations at the capsule interface. By analyzing the surface wave dynamics in the
Fourier domain, we extract the in-plane stress and demonstrate that the hydro-elastic waves are exclusively governed by hoop stress. This \reponse{provides a controllable macroscopic analogue of
liquid drops} characterised by an effective surface tension, allowing the capsules to be modeled as large-scale “elasto-drops” with an inflation and thickness tunable effective surface tension. \reponse{In this limit, bending stiffness is negligible over the experimentally relevant wavelengths, so that the shell dynamics are governed primarily by in-plane tension.} Our work demonstrates that elasto-drops serve as a robust model system for parametric studies of large-scale \reponse{analogues of}
liquid drops with experimentally adjustable surface tension.
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Materials Science
Digital-Alloy Bragg Mirrors in High-Q Microcavities for Polariton Lasing
V. A. Stolyarov, A. S. Kurdyubov, A. V. Trifonov et al. (+7 more)
We present an approach to the molecular-beam epitaxy of high-Q planar GaAs-based microcavities in which the AlGaAs high-index layers of the distributed Bragg reflectors (DBRs) are replaced by short-period GaAs/AlAs superlattices (digital
alloys) with similar optical properties. This design enables a significant reduction of interface roughness, precise control of the quarter-wavelength optical thickness and the effective Al content, suppression of the propagation of structural defects, and efficient tuning of intrinsic absorption at the polariton emission wavelength via optimization of the superlattice parameters. Using this approach, we fabricate a microcavity with a low polariton-lasing threshold of approximately 570 W/cm$^2$ and a high experimental quality factor of about 5.4 x $10^4$. This value exceeds by almost a factor of two the theoretical estimate obtained within an equivalent ternary-
alloy model. We demonstrate that accurate modeling of the stop-band characteristics and the Q factor requires incorporating the modified electronic density of states in the superlattice, including
quantum-confinement and excitonic effects.
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All authors V. A. Stolyarov, A. S. Kurdyubov, A. V. Trifonov, M. Yu. Petrov, I. V. Ignatiev, V. A. Lovtcius, S. A. Eliseev, Yu. P. Efimov, M. S. Lozhkin, A. V. Kavokin
Mesoscale and Nanoscale Physics
Excitonic Theory of the Ultrafast Optical Response of 2D-Quantum-Confined Semiconductors at Elevated Densities
Henry Mittenzwey, Oliver Voigt and Andreas Knorr
An excitonic approach to the ultrafast optical response of confined
semiconductors at elevated densities below the Mott transition is presented. The theory is valid from the coherent regime, where coherent excitonic transitions and biexcitons dominate, to the incoherent regime, where excitonic occupations dominate. Numerical simulations of the $1s$
exciton dynamics during intense circularly polarized pump pulses in two different Coulomb-interaction regimes are performed for two-dimensional
semiconductors: Moderate Coulomb interaction is compared with dominating Coulomb interaction with respect to the light-matter interaction strength. The different many-body contributions are disentangled and it is found, that excitonic Rabi oscillations in the Coulomb-dominated regime are considerably less strong. By also comparing circular and linear excitation in a MoSe$_2$ monolayer, it is found, that linear excitation creates a regime, where excitonic Rabi oscillations are almost completely suppressed.
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Materials Science
Computer Simulation of the Growth of a Metal-Organic Framework Proto-crystal at Constant Chemical Potential
Sahar Andarzi Gargari, Emilio Méndez and Rocio Semino
Designing metal-organic frameworks (MOFs) synthesis protocols is currently largely driven by trial-and-error, since we lack fundamental understanding of the molecular level mechanisms that underlie their self-assembly processes. Previous works have studied the nucleation of MOFs, but their growth has never been studied by means of computer simulations, which provide molecular level detail. In this work, we combine constant chemical potential simulations with a particle insertion method to model the growth of the ZIF-8 MOF at varying synthesis temperatures and concentrations of the reactants. Non-classical growth mechanisms triggered by oligomer attachments were detected, with a higher predominance in the most concentrated setups. The newly formed layers preserve the pore-like density profile of the seed
crystal but contain defective sites characterized by the presence of 3, 5 and 7 membered rings, typical of amorphous phases. Compared to the amorphous intermediate species obtained at the nucleation part of the self-assembly process previously investigated in our group [Chem. Mater., doi: 10.1021/acs.chemmater.5c02028, 2025], larger-sized rings are more common in the grown layer. Moreover, these are favored by increasing reactant concentration and temperature, as is the degree of deviation with respect to the original
crystal structure. We computed growth rates for the steady-state regime, and the non-linear tendency with respect to concentration leads us to hypothesize that in these conditions the growth is controlled by the adsorption rather than by the
diffusion processes.
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Materials Science
Gaunt and Breit Two-electron contributions to Mean-field Transformations and Fine Structure Splitting
Luca Murg, Christopher Lane and Roxanne M. Tutchton
Materials utilized by novel energy systems are often studied using weakly correlated mean-field theories. However, if these systems incorporate heavy elements, relativistic effects must be included. Therefore a Kramers unrestricted Coupled Cluster with singles and doubles excitation formalism within a molecular mean-field Exact Two-Component framework (X2C-mmf) using a four-component Dirac-Hartree-Fock (DHF) reference state is presented. The exact X2C-mmf transformed normal-order
Hamiltonian incorporates all one-electron and two-electron (2e) contributions from the Coulomb, Gaunt, and Breit operators and is used with the Equation of Motion method to calculate the excitation energies of the alkali group of elements. Using this framework, the effects of 2e Gaunt and Breit integrals are studied. Results demonstrate growing contributions from these integrals to the generated X2C-mmf mean-fields and electronic fine structure calculations with increasing atomic number. Overall, this paper outlines the method and effect of a higher level of accuracy within the X2C-mmf approach and lays the foundation for future theoretical development of relativistic calculations within this framework.
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Soft Condensed Matter
Interfacial Thermal Conductance Between a Polyethylene Glycol Polymer Chain and Water: A Molecular Dynamics Study
Shadi Babaei, Yekta Cheraghali, Claire Loison et al. (+2 more)
Understanding interfacial heat transfer between
polymers and water is crucial for the design of biomaterials, drug delivery platforms, and nanofluidic systems. In this study, we employed all atom molecular dynamics (MD) simulations to quantify the interfacial thermal conductance between a polyethylene glycol (PEG) 36mer chain and explicit water over the temperature range of 280-350 K. To compare the conformational behavior of the PEG chain, we examined its radius of gyration and observed a temperature dependent chain collapse consistent with previous coarse grained models. By employing a transient non
equilibrium MD approach, we imposed temperature difference across the interface and analyzed the energy relaxation behavior to compute heat transfer across the
polymer water interfaces. Our results demonstrate that both temperature and interfacial interaction strength influence interfacial thermal conductance, with temperature playing the dominant role. Structural factors such as chain conformation and interfacial area were found to mediate the effect of interfacial interaction. Additional analysis of the vibrational density of states (VDOS) and the mean square displacement (MSD) reveal that vibrational coupling has minimal impact on thermal conductance across interfaces, whereas increased water thermal motion enhances energy transfer. These findings highlight the structural and dynamical origins of interfacial thermal conductance and provide atomistic insights into the tuning of interfacial heat transport in molecular systems through temperature and solvent interactions.
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All authors Shadi Babaei, Yekta Cheraghali, Claire Loison, Ali Rajabpour, Samy Merabia
Strongly Correlated Electrons · Cross-listed from hep-th
Energy Reflection and Transmission of Interfaces in $T\bar{T}$-deformed CFT
Avik Banerjee and Giuseppe Policastro
Conformal interfaces gluing a pair of two-dimensional conformal field theories enjoy a large degree of universality in terms of the coefficients of reflection and transmission of energy, that describe the scattering of conformal matter at the interface. In this article, we study these coefficients beyond conformality, by gluing a pair of $T\bar T$-deformed 2D CFTs across an interface, which requires the condition $c_L \mu_L = c_R \mu_R $ to be obeyed. We show that, at least when the interface admits a
holographic description, the $T\bar T$ deformation of the CFTs can be extended to the interface. We propose a generalization of the linear matching condition in the universal sector of the undeformed ICFT to a non-linear one, which is captured by a universal antisymmetric transmission function of the incoming fluxes. We employ the flow equations of the $T\bar T$-deformed CFTs to compute this function in two special classes of states, namely the non-
equilibrium steady state (NESS) and scattering state. We show that the results can also be reproduced using
holographic techniques in the bulk dual of these states.
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Disordered Systems and Neural Networks · Cross-listed from quant-ph
Classical Thermometry of Quantum Annealers
George Grattan, Pratik Sathe and Cristiano Nisoli
Quantum annealers are emerging as programmable, dynamical experimental platforms for probing strongly correlated
spin systems. Yet key thermal assumptions, chiefly a Gibbs-distributed output ensemble, remain unverified in the large-scale regime. Here, we experimentally and quantitatively assess Gibbs sampling fidelity across system sizes spanning over three orders of magnitude. We explore a wide parameter space of coupling strengths, system sizes, annealing times, and D-wave hardware architectures. We find that the naively assumed scaling law for the effective temperature requires a non-negligible, coupling-independent offset that is robust across machines and parameter regimes, quantifying residual non-thermal effects that still conform to an effective Gibbs description. These non-idealities are further reflected in a systematic discrepancy between the physical temperature inferred from the sampled ensemble and the nominal cryogenic temperature of the device. Our results systematically assess the viability of
quantum annealers as experimental platforms for probing classical thermodynamics, correct previous assumptions, and provide a physically grounded thermometry framework to
benchmark these machines for future thermodynamic experiments.
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Disordered Systems and Neural Networks · Cross-listed from physics.comp-ph
A high-order regularized delta-Chebyshev method for computing spectral densities
Jinjing Yi, Daniel Massatt, Andrew Horning et al. (+3 more)
We introduce a numerical method for computing spectral densities, and apply it to the evaluation of the local density of states (LDOS) of sparse
Hamiltonians derived from tight-binding models. The approach, which we call the high-order delta-Chebyshev method, can be viewed as a variant of the popular regularized Chebyshev kernel
polynomial method (KPM), but it uses a high-order accurate approximation of the $\delta$-function to achieve rapid convergence to the thermodynamic limit for smooth spectral densities. The costly computational steps are identical to those for KPM, with high-order accuracy achieved by an inexpensive post-processing procedure. We apply the
algorithm to tight-binding models of
graphene and twisted
bilayer graphene, demonstrating high-order convergence to the LDOS at non-singular points.
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All authors Jinjing Yi, Daniel Massatt, Andrew Horning, Mitchell Luskin, J. H. Pixley, Jason Kaye
Strongly Correlated Electrons
Proof that Momentum Mixing Hatsugai Kohmoto equals the Twisted Hubbard Model
Yuting Bai and Philip W. Phillips
We prove formally that the momentum-mixing Hatsugai-Kohmoto model (MMHK) is the Hubbard model with a twist. With this result in tow, we rely on the proof of Watanabe's that two models which differ by a twist must have the same bulk physics. Consequently, we have proven that MMHK=Hubbard in the charge sector.
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