Materials Science · Cross-listed from physics.chem-ph
Harnessing AtomisticSkills for Agentic Atomistic Research
Bowen Deng, Bohan Li, Matthew Cox et al. (+20 more)
Computational materials science and chemistry span vast knowledge domains and fractured software ecosystems. Although large
language models (LLMs) have demonstrated research capabilities, scaling monolithic
agents to manage the rigor and complexity of atomistic research remains a challenge. Here, we introduce AtomisticSkills, an open-source harness framework that empowers general-purpose AI coding
agents to conduct atomistic research across materials science, chemistry, and drug discovery. By hierarchically decomposing scientific workflows into
agent skills and tools, AtomisticSkills provides
agents with modular, extensible, and plug-and-play research capabilities. The framework integrates more than 100 human-curated multidisciplinary skills, including database access, thermodynamics and kinetics modeling, and diverse simulation engines employing machine learning interatomic potentials (MLIPs) and density functional theory (DFT). We validate its functional coverage against scientific literature and demonstrate robust orchestration capabilities across diverse scientific campaigns: generative design of Li-ion solid-state electrolytes, high-throughput screening of metal-organic frameworks for CO2 capture, autonomous MLIP benchmarking and fine-tuning, multi-stage structure-based virtual screening for drug design,
multimodal X-ray diffraction pattern analysis, and screening of Fe-
oxide catalysts for oxygen
evolution reaction. AtomisticSkills provides a critical
agent infrastructure towards building fully autonomous AI scientists.
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All authors Bowen Deng, Bohan Li, Matthew Cox, Hoje Chun, Juno Nam, Artur Lyssenko, Sathya Edamadaka, Jurgis Ruza, Xiaochen Du, Nofit Segal, Jesus Diaz Sanchez, Mingrou Xie, Ty Perez, Yu Yao, Miguel Steiner, Sauradeep Majumdar, Charles B. Musgrave III, Anirban Chandra, Abhirup Patra, Detlef Hohl, Connor W. Coley, Ju Li, Rafael Gómez-Bombarelli
Materials Science · Cross-listed from physics.chem-ph
Modelling the photocatalytic oxidation of methane and other air pollutants for applications in ventilation systems
Samuel D. Tomlinson, Aliki Marina Tsopelakou, Tzia Ming Onn et al. (+3 more)
Photocatalytic oxidation (PCO) is a promising strategy for indoor air purification and outdoor pollutant abatement, potentially offering treatment for
climate- and health-relevant pollutants such as methane (CH$_4$), nitrogen
oxides (NO$_\text{x}$) and volatile organic compounds (VOCs). In this work, we present experiments evaluating the PCO of CH$_4$ (2 to 10 ppm) under varying UV-C light intensities (4 to 59 W/m$^2$), using titanium dioxide (TiO$_2$) as the photocatalyst. At 2 ppm CH$_4$, TiO$_2$ achieves a maximum conversion efficiency of 24.4% and a maximum apparent
quantum yield of $0.013$% over the tested UV-C light intensities, demonstrating activity at environmentally relevant concentrations. We develop a model to interpret the experimental results and assess the potential of PCO for ventilation applications. The model is validated against our CH$_4$ data and literature results for formaldehyde (HCHO) and NO$_\text{x}$. While laboratory-scale configurations achieve high conversions (e.g., 24.4% for CH$_4$), ventilation-scale performance is predicted to be limited by thin concentration boundary layers and short residence times, with conversion efficiencies dropping to around $0.017$%. Finally, we estimate the
climate impact of CH$_4$ removal in terms of CO$_2$e emission rates, demonstrating that TiO$_2$-based PCO in ventilation applications can yield a net
climate benefit (i.e., a net-negative CO$_2$e emissions rate) when the modelled CO$_2$e removal rate exceeds the emissions from catalyst material production and UV operation, particularly when pre-existing UV-C irradiation is leveraged.
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All authors Samuel D. Tomlinson, Aliki Marina Tsopelakou, Tzia Ming Onn, Steven R. H. Barrett, Adam M. Boies, Shaun Fitzgerald
Materials Science
Dominant vibronic relaxation channels in a europium-based molecular qubit
Neil Iyer
Molecular
spin qubits offer a versatile platform for
quantum information processing due to their synthetic tunability and well-defined electronic structure. Here, a fitted-parameter-free computational framework combining density functional theory (DFT), time-dependent DFT (TD-DFT), and Redfield theory is applied to investigate the longitudinal
spin-
lattice relaxation time $T_1$ of the Eu
nuclear spin qubit Eu(dpphen)(NO3)3. Using a single-molecule gas-phase model, the experimental long relaxation component $T_{1,\mathrm{long}} = 41.39$ s is reproduced within a factor of 1.4 (calculated: 55.88 s at 4.2 K), indicating that the slow relaxation channel is governed by intramolecular vibronic coupling. In contrast, the calculated $T_{1,\mathrm{short}}$ deviates by a factor of 66, highlighting the importance of
crystal lattice and intermolecular effects absent from the model. The experimental $^5D_0 \rightarrow {}^7F_0$ optical transition is reproduced to within 1.1%, supporting the accuracy of the electronic structure description. Vibrational analysis identifies a large-amplitude dpphen rocking mode at a frequency of $332.02~\mathrm{cm}^{-1}$ as the dominant vibronic coupling channel, while electric field gradient (EFG) derivative analysis independently identifies another nitrate-rocking mode at $180.57~\mathrm{cm}^{-1}$ as the primary modulator of the
nuclear spin environment via nitrate motion. These results are consistent with a near-maximal quadrupole asymmetry parameter $\eta = 0.941$, which creates state mixing through off-diagonal quadrupolar terms. Overall, the results establish a single-molecule relaxation baseline and suggest targeted ligand rigidification and substitution strategies to suppress decoherence.
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Materials Science · Cross-listed from cs.LG
LEAP: A closed-loop framework for perovskite precursor additive discovery
Xin-De Wang, Zhi-Rui Chen, Ze-Feng Gao et al. (+3 more)
Efficient discovery of precursor additives is essential for improving the performance of perovskite
solar cells, yet the large chemical space makes conventional trial-and-error screening inefficient. We develop LEAP(LLM-driven Exploration via Active Learning for Perovskites), an expert-in-the-loop closed framework that couples a domain-specialized large
language model(LLM) with active learning for iterative additive prioritization. The LLM is trained to extract mechanism-relevant knowledge from the perovskite additive literature and to represent candidate molecules through interpretable descriptors, which are further integrated into a
Bayesian optimization workflow for uncertainty-aware prioritization under low-data conditions.
Benchmark results on unseen literature show that the domain-specialized model outperforms general-purpose models in mechanism-consistent
reasoning. Experimental validation in an expert-in-the-loop proof-of-concept study suggests improved additive prioritization across three screening rounds, leading to average device PCEs of 20.13% and 20.87% for the later-round 6-CDQ- and 2-CNA-treated devices, respectively, compared with 19.25% for the control, with a champion PCE of 21.32%. These results provide preliminary evidence that literature-grounded mechanistic descriptors, when coupled with
Bayesian optimization and expert feasibility review, can support mechanism-aware additive prioritization in perovskite photovoltaics.
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All authors Xin-De Wang, Zhi-Rui Chen, Ze-Feng Gao, Peng-Jie Guo, Cheng Mu, Zhong-Yi Lu
Statistical Mechanics
The Thermodynamic Costs of Simple Linear Regression
Samuel H. D'Ambrosia, Sultan M. Daniels, Michael R. DeWeese et al. (+1 more)
The construction of models from data is a significant contributor to the energetic costs of computation. Because of this, understanding how foundational thermodynamic bounds apply to modeling
algorithms will be increasingly important. Here, we study the thermodynamic costs of a basic and fundamental modeling
algorithm: simple linear regression. Following Landauer, we approximate the thermodynamic lower bound on irreversibly performing both exact linear regression and linear regression via
stochastic gradient descent as implemented on floating-point numbers. From this, we derive energycost aware scaling laws for the optimal
dataset size for training a linear regression model given a generalization error dependent demand for inference. Additionally, we discuss a method to lower bound the
entropy production from the mismatch cost for
algorithms with continuous input variables.
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All authors Samuel H. D'Ambrosia, Sultan M. Daniels, Michael R. DeWeese, Anant Sahai
Materials Science · Cross-listed from physics.comp-ph
Floquet-Engineered Odd-Parity Altermagnetic Higher-Order Topology in a Two-Dimensional Antiferromagnet Cr$_2$CH$_2$
Xiaorong Zou, Hyeon Suk Shin, Baibiao Huang et al. (+5 more)
Periodic driving provides a platform to dynamically tailor
quantum states of matter, yet its impact on
symmetry-protected topological phases remains incompletely understood. Here, we demonstrate that periodic driving enables the realization of an odd-parity altermagnetic (AM) higher-order topological
insulator (HOTI) phase in the Cr$_2$CH$_2$ monolayer. In
equilibrium, Cr$_2$CH$_2$ is a 2D
antiferromagnetic (AFM) HOTI protected by $\mathcal C_3$ rotational
symmetry, characterized by a
symmetry indicator $\chi^{(3)}$ = $\{-2,1\}$ and robust corner states. Under circularly polarized light (CPL), the system develops a f-wave altermagnetic state governed by the
symmetry $[C_{2}||\overline{3}_{001}]$ with odd-parity
spin splitting. Despite substantial Floquet-induced band renormalization, the $\mathcal C_3$-protected corner states remain intact over a broad range of driving strengths, highlighting the altermagnetic higher-order
topology under Floquet driving. As the light intensity increases, the system gradually evolves into an altermagnetic semimetallic state. These results establish a direct connection between magnetism and
topology in a periodically driven AFM system, offering a route toward the control of coupled
spin and topological transport.
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All authors Xiaorong Zou, Hyeon Suk Shin, Baibiao Huang, Yanmei Zang, Ying Dai, Chengwang Niu, Chang-Jong Kang, Chang Woo Myung
Soft Condensed Matter
Mass Generation from Embedding Geometry in Surface Nematics
J.A. Santiago and F. Monroy
We show that a nematic field constrained to a curved embedded surface develops an emergent
geometric mass in its leading isotropic interaction sector. An auxiliary
embedding-space closure mediated by the surface
spin connection yields a massive scalar mode \(\chi_n\) with mass set by the extrinsic
curvature invariant \(m^2=K_{ab}K^{ab}\). This mass arises directly from
embedding geometry, promoting the intrinsic massless nematic interaction into a geometry-controlled massive field. The resulting theory identifies Gaussian
curvature as a distributed
geometric charge and establishes
embedding geometry as the regulator of defect interactions on curved nematic membranes.
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Disordered Systems and Neural Networks
Activation Functions, Statistics and Learning of Higher-Order Interactions in Restricted Boltzmann Machines
Giovanni di Sarra and Yasser Roudi
The great success of neural networks primarily arises from the presence of the large number of weight parameters combined with nonlinearities in the input-output relationship of single
neurons. In this work, we study the relationship between the statistical properties of the weights and the nonlinearity of the hidden unit in Restricted Boltzmann Machines (RBMs) on the one side, and the distribution induced on binary visible units. We do this for four commonly used activation functions: Linear, Step, ReLU, and Exponential, and make qualitative predictions about the ability of these models to learn distributions with strong higher order interactions over the visible nodes. We show that in general, in an ensemble of RBMs with Gaussian weights, these distributions are rare and hard to learn, except when the hidden unit activation function is an Exponential.
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Disordered Systems and Neural Networks · Cross-listed from physics.chem-ph
Importance of nuclear quantum effects on the structure of supercooled water around its liquid–liquid critical point
Michael Beerbaum, Julian Heske, Jure Gujt et al. (+1 more)
Supercooled water is expected to exhibit a
liquid–
liquid phase transition between low- and high-density
liquid states, possibly terminating in a
liquid–
liquid critical point in the experimentally difficult no man's land. Because the hydrogen atoms are light,
nuclear quantum effects (NQE) may alter the structural signatures used to identify this transition. Here, we compare classical molecular dynamics and path-integral molecular dynamics simulations of a flexible q-TIP4P/F-like water model in the deeply supercooled regime. The classical simulations show a pronounced density change at 180 K between 180 and 220 MPa, whereas the path-integral simulations exhibit a smoother pressure dependence. Radial distribution functions and bond-order parameters show that NQE broaden pair correlations, reduce the tetrahedral order of the first hydration shell, and slightly increase the Steinhardt $Q_6$ parameter. These results demonstrate that NQE modify both low- and high-density
liquid structures and therefore need to be included when interpreting structural signatures of the
liquid–
liquid transition in supercooled water.
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All authors Michael Beerbaum, Julian Heske, Jure Gujt, Thomas D. Kühne
Strongly Correlated Electrons
Electronic and Magnonic Properties of $g$-Wave Altermagnetism in Intercalated Transition Metal Dichalcogenides
Shuyi Li, Adrian Bahri and Chunjing Jia
Altermagnetism is a recently identified class of
magnetic order characterized by unconventional momentum-dependent
spin splitting in the absence of net magnetization, and understanding its electronic and
magnetic properties is essential for revealing its fundamental physics and potential applications. In this work we investigate two intercalated transition-metal dichalcogenides, Fe$_{1/4}$NbS$_2$ and V$_{1/3}$NbS$_2$, as candidate altermagnetic materials by using effective tight-binding and
spin models complemented by first-principles calculations. We show that the $g$-wave electronic
spin splitting originates from bond-dependent hopping anisotropy, leading to material-dependent nodal structures. For the
magnetic excitations, the emergence of
chiral splitting in the
magnon dispersion is controlled by single-ion anisotropy, which manifests as altermagnetic-like nodal structures when
spins are oriented along an easy-axis. Conversely, this altermagnetic signature disappears when the
spins are aligned in an easy-plane. Beyond linear
spin-wave theory, we find that $1/S$ corrections from
magnon–
magnon interactions preserve the
symmetry and nodal structure of the band splitting while generally reducing its magnitude, with strong
antiferromagnetic exchange leading to a non-negligible renormalization of the
chiral splitting. Our findings establish intercalated transition-metal dichalcogenides as promising platforms for understanding the interplay between
crystal symmetry, non-relativistic
spin splitting, and
magnetic properties in altermagnets.
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Materials Science · Cross-listed from math-ph
On the single field formulation in magnetostatics
Stefan Krömer and Giuseppe Tomassetti
We systematically discuss the equivalence of two variational formulations of magnetostatics, in terms of magnetization and
magnetic field on the one hand and the single field formulation using only
magnetic induction. To demonstrate that this link is stable also when the
magnetic laws are coupled with other variational static models, elasticity is included in the models as well. Interestingly, despite the fact that the corresponding magnetoelastic energy densities in the material can be computed via Legendre-Fenchel transform in the
magnetic state variables, the two formulations are not linked by standard convex duality on the level of the functionals. In addition, convexity and coercivity of the given functional are neither required for the transformation nor always preserved by it.
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Materials Science
Atomistic Modeling of Chemical Disorder in Materials: Bridging Conventional Methods and AI-Assisted Approaches
Jiayu Peng and Peichen Zhong
Chemical disorder, originating from the mixed occupation of crystallographic sites by multiple elements, is widespread in
alloys, ceramics, and compositionally complex materials, where short- and long-range orderings strongly influence properties. A central obstacle is the representation gap between experiments and simulations: experiments often report disorder as partial occupancies and ensemble-averaged behaviors, whereas atomistic simulations and AI workflows usually require fully specified configurations. Tackling this gap requires computational methods that convert averaged disorder descriptions into representative configurational ensembles while balancing cost, bias, and fidelity. This challenge has become more urgent in AI-driven computational discovery, where ignoring disorder may cause AI workflows to misrank stability, misjudge novelty, and misdirect experiments with too-idealized representations. This Review highlights how conventional and AI-driven methods can bridge this representation gap. We assess the strengths and limitations of approaches spanning mean-field theories, cluster expansion, quasi-random approximations, Monte Carlo, and emerging schemes powered by universal interatomic potentials and generative models. We further highlight how AI can accelerate various computational schemes by lowering the cost of microstate evaluation, configurational exploration, and atomistic-to-thermodynamic closure. We also emphasize how AI can enable disorder-native capabilities, including workflow triage, ordering-sensitive and alchemical representations, generative models of disordered structures and distributions, and kinetics-aware disorder prediction. Together, this framework outlines a practical roadmap toward disorder-native AI, which can transform chemical disorder from a representational obstacle into a controllable variable for realistic AI-accelerated materials discovery.
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Strongly Correlated Electrons
The analysis of heat capacity of MnGe metallic helimagnet
M.A. Anisimov, A.V. Bokov, A.V. Semeno et al. (+2 more)
Zero-field heat capacity of metallic helimagnet MnGe was analyzed based on the results of resistivity decomposition published previously by our group for the same
crystal. Current procedure allowed identifying along with ($i$) electronic ($\tilde{\gamma}$ $\approx$ 7 mJ/mol$\cdot$K$^2$) and ($ii$) phononic ($\Theta_D$ $\approx$ 350 K) components ($iii$) the additional term, caused by the presence of
spin fluctuations (SFs). The last contribution was found to exist in a wide range of temperatures in both paramagnetic (PM) and magnetically ordered states. However, its amplitude appears to be significantly lower in comparison with phononic component. The obtained value of
spin fluctuation temperature $\theta_{sf}$(MnGe) $\approx$ 330 K correlates well with previous estimations, as well as with results of various experiments, which predict the existence of SFs in MnGe at least up to 250 $-$ 300 K.
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All authors M.A. Anisimov, A.V. Bokov, A.V. Semeno, V.A. Sidorov, A.V. Tsvyashchenko
Mesoscale and Nanoscale Physics · Cross-listed from hep-ph
Spectral fringes without subcycles in Schwinger pair production and Dirac materials
I. A. Aleksandrov, M. A. Dorodnyi and E. D. Akimkina
Spectral fringes in Schwinger pair creation are usually attributed to structured driving, such as carrier oscillations, pulse trains, or multiple creation events. We show that pronounced fringes can arise even for smooth, carrier-free single-lobe electric-field pulses. Two bell-shaped profiles that are nearly indistinguishable in real time - a Gaussian pulse and a weakly deformed variant - produce qualitatively different longitudinal momentum spectra in the nonadiabatic crossover: the Gaussian spectrum remains smooth, whereas the deformed pulse develops strong fringes as the Keldysh parameter approaches unity. Exact numerical solutions in scalar and spinor QED agree with a semiclassical turning-point analysis and trace the effect to a turning-point dominance transition, where the leading saddle becomes irrelevant and subleading contributions interfere. We demonstrate the same mechanism in a solid-state Schwinger analog described by a gapped two-dimensional Dirac model relevant to epitaxial
graphene on SiC, and discuss an energy-resolved pump-probe route to observing the predicted modulation.
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Disordered Systems and Neural Networks
Banded non-Hermitian random matrices, neural networks, and eigenvalue degeneracies
Richard Huang and David R. Nelson
We study two-banded, non-Hermitian random
matrices inspired by sparse neural networks with a circular, 1d
topology. We focus on two paradigmatic models, an SSH chain and a ladder model, which have both non-Hermitian directional bias and random sign disorder in the hoppings. The random sign disorder, which follows Dale's Law, leads to localization of the eigenstates, while the directional bias drives a delocalization transition in these states. The competition between disorder and directional bias results in rich eigenspectra with loops of extended states in the complex plane surrounded by regions of localized ones, and the
eigenvalues are all confined to an annular region. Furthermore, the distinct band structures of the SSH chain and ladder model lead to different delocalization phenomena. Even in the absence of disorder, tuning the directional bias can lead to an
eigenvalue degeneracy, which is an exceptional point for the SSH chain but a diabolic point for the ladder. In the presence of the disorder, these special
eigenvalue degeneracies are preserved and also highlight key stages in the delocalization process. For both models, increasing the directional bias initially delocalizes states starting from within the bands. For the SSH chain, for large enough directional bias, the delocalized states open up a hole in the spectrum in the complex plane, similar to prior results for single band systems. But for the ladder model, as the directional bias is increased, the states delocalize in two stages, leading to two separate loops of extended states with localized states in between. The precise contours on which the extended states reside can be predicted from the Lyapunov exponents associated with products of random transfer
matrices, in agreement with direct numerical diagonalization. Although we focus on periodic boundaries, results are discussed for open boundaries as well.
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Statistical Mechanics · Cross-listed from q-bio.GN
Informational blueprints reveal condition-dependent gene regulatory architectures
Doruk Efe Gökmen, Rosalind Wenshan Pan, Tom Röschinger et al. (+4 more)
While coding regions in the genome have a direct interpretation in terms of
protein products, significant fractions are non-coding and yet control essential biological functions. Unlike the genetic code, there is no "lookup table" that identifies where regulatory
proteins, known as transcription factors (TFs), bind. Here, we extract these binding sites by distilling sequences of nucleotide letters into collective coordinates (hyperletters) representing the binding sites that are active under specific environmental conditions. Going beyond local information footprints between individual bases and expression levels, our $\textit{information blueprint}$
algorithm compresses the global information by optimising filters that simultaneously scan an entire promoter sequence. Inspired by renormalisation-group techniques, we identify TF binding sites as coarse-grained variables combining groups of correlated mutations with the highest collective impact on gene expression. We validate our approach on experimental data for $\textit{E. coli}$ and discover novel regulatory elements illustrating its deployment at scale across growth conditions.
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All authors Doruk Efe Gökmen, Rosalind Wenshan Pan, Tom Röschinger, Stephen Quake, Hernan Garcia, Rob Phillips, Vincenzo Vitelli
Strongly Correlated Electrons
Hidden weak-pairing superconductivity of non-interacting anyons obeying $\frac{1}{3}$ statistics
Zheng-Duo Fan, Ashvin Vishwanath and Zijian Wang
We show that a non-interacting gas of charge-$e/3$ anyons with exchange statistics $\theta=-\pi/3$ can superconduct through a hidden weak-pairing mechanism. Such an anyon gas arises naturally in doped fractional Chern
insulators at filling $1/3$ or $2/3$, where projective
lattice translations enforce three degenerate anyon pockets. Exploiting this three-pocket structure, we develop a flux-attachment construction in which the average statistical flux vanishes, thereby mapping the problem to three species of composite
fermions (CFs) in zero effective
magnetic field. We show that the anyon statistics itself, encoded in statistical gauge field fluctuations, supplies the pairing glue and drives the CFs into a $p-\mathrm{i}p$ paired state, which corresponds to a $f-\mathrm{i}f$ physical
superconductor. The CF strong-pairing phase is adiabatically connected to Laughlin's picture of anyon superconductivity, where charge-$e/3$ anyons bind into charge-$2e/3$ molecules, which then lead to superconductivity. By contrast, the more natural weak-pairing phase of CFs realizes a distinct superconducting phase - its edge is characterized by a
chiral central charge $c_-=-1/2$, in contrast to the prediction of integer $c_-$ for the anyon
superconductor based on Laughlin's picture, thereby resolving the discrepancy between previous theories and recent numerical results. Our theory provides a natural framework for understanding superconductivity near fractional Chern
insulators, as observed in recent experiments. Finally, we discuss extensions of our theory that predict new
chiral superconductors adjacent to FCIs at other fillings.
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Statistical Mechanics
Work to insert a particle into an active fluid
Freddy A. Cisneros, Alexandre Solon and Jordan M. Horowitz
The chemical potential is defined as the work to quasi-statically add a particle to an
equilibrium system. Inspired by this definition, we investigate how the work to add a particle to an active fluid depends on the activity, density, and insertion protocol. We find that the average work is protocol dependent and decreases with activity. Moreover, the work fluctuations retain asymmetric non-Gaussian tails even for slow particle insertions. We then compare the average particle-insertion work to the steady-state densities observed when two active fluids are brought into diffusive contact and observe opposing trends between density and work.
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Mesoscale and Nanoscale Physics
Optical control of conductivity type and valley polarization via persistent photoconductivity in (Pb,Sn)Se quantum wells
Alexander Kazakov, Gauthier Krizman, Valentine V. Volobuev et al. (+8 more)
The ability to tune the
Fermi level of
semiconductors is at the heart of modern electronics. Here, we demonstrate that persistent photoconductivity (PPC) enables tuning of carrier density, conductivity type, and, consequently, the valley polarization in (Pb,Sn)Se/(Pb,Eu)Se
quantum wells. Illumination of these samples induces
Fermi level shifts that convert the system from a threefold-degenerate $\bar{M}$-valley two-dimensional hole gas to a single $\bar{\Gamma}$-valley-polarized electron gas with similar values of mobility. The optically induced state persists for more than $10^{3}$ minutes at cryogenic temperatures and enables stepwise optical gating without the need for device processing. These transitions are confirmed by the sign inversion of the
Hall slope and the modification of
quantum Hall plateau degeneracies measured in
magnetic fields up to 35 T. Landau level $k\cdot p$ model calculations quantitatively reproduce the experimental data. Furthermore, studies of weak-field magnetoresistance demonstrate the significance of
quantum localization phenomena at the transition between the weakly and strongly localized regimes in compensated narrow-gap
semiconductors. Spectral studies allow us to identify the critical role of the barrier material and determine the
photon energies that can reverse the PPC effect. The persistent light-induced upward shift of the
Fermi level in the $p$-type
quantum well is explained in terms of specific energy positions of donor and acceptor defect states in the studied system. Our results demonstrate that PPC is a powerful optical gating tool for the IV-VI
quantum wells, a versatile platform for reconfigurable valleytronic architectures.
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All authors Alexander Kazakov, Gauthier Krizman, Valentine V. Volobuev, Michał Szot, Wojciech Wołkanowicz, Chang-Woo Cho, Benjamin A. Piot, Tomasz Wojciechowski, Gunther Springholz, Tomasz Wojtowicz, Tomasz Dietl
Statistical Mechanics
First-passage processes in a deterministic one-dimensional cellular automaton model of traffic flow
Ofer Biham, Gilad Hertzberg Rabinovich and Eytan Katzav
We present analytical results for first-passage processes in a deterministic one-dimensional cellular automaton (CA) model of traffic flow. Starting at time $t=0$ from a random initial state with car density p, at every time step $t\ge 1$ each car moves one step to the right if the
cell on its right is empty, and is stopped if it is occupied by another car. The model, which coincides with CA rule 184 in Wolfram's numbering scheme, exhibits a continuous dynamical phase transition at $p=1/2$, between a low-density free-flowing phase and a high-density congested phase. Using the framework of first-passage processes, we derive a closed-form expression for the distribution $P(T_{FS}=t)$ of first-stopping (FS) times, which is the probability that a randomly selected car will be stopped for the first time at time $t$. We also obtain a closed-form expression for the stopping probability $P_S(t)$, which is the probability that a randomly selected car will be stopped at time $t$. In the low-density phase of $0<p<1/2$, the probability $P_S(t)$ yields a closed-form expression for the distribution $P(T_{LS}=t)$ of last-stopping (LS) times, which is the probability that a randomly selected car will be stopped for the last time at time $t$, beyond which it will move freely indefinitely. In this regime, we analyze the relation between the LS time and the number of stopping events $N_S$ which take place up to that time. We present closed-form expressions for the joint distribution $P(T_{LS}=t,N_S=n)$, for the two conditional distributions that emanate from it and for the marginal distribution $P(N_S=n)$. These results provide insight on the time scales of congestion and relaxation in deterministic traffic flow from the point of view of individual cars. In a broader context, they provide insight on complex relaxation processes that involve many interacting particles, such as deterministic surface growth.
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Strongly Correlated Electrons
Deconfined Boundary Phase Transition of a Quantum Critical Heisenberg Model
Chengxiang Ding and Long Zhang
We investigate the boundary phases of a (2+1)-dimensional
quantum critical Heisenberg model with a dangling
spin chain. By introducing a multispin $Q$-term along the boundary, we drive a continuous boundary transition from an
antiferromagnetic (AF) order to a valence-bond solid (VBS) order. Using large-scale
quantum Monte Carlo simulations, we locate the critical point at $Q_{c}=0.310(11)$, and obtain the critical exponents at $Q_{c}$, including $y_{s}=0.81(4)$ and the scaling dimensions of AF and VBS order parameters $\Delta_{s}=0.660(15)$ and $\Delta_{v}=0.204(14)$. The weak long-range AF order for $Q<Q_{c}$ is stabilized by quasi-long-range effective interactions mediated by the critical bulk state, while the VBS phase restores the ordinary critical behavior. Our findings highlight the synergy between topological terms and quasi-long-range interactions in low-dimensional
quantum many-body systems.
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