CyberSec Research

In an increased automated world, miniaturization is the key to widespread deployment of advanced technologies. Enhancing the torque transmissibility by abiding to the spatial constraints imposed by radial space availability has consistently remained a hurdle in the implementation of Magneto-Rheological (MR) clutches that use shear mode of MR fluid (MRF). This proves the necessity of a novel design capable of providing required transmission capability with a reduced transmission surface area. The present study analyzes a corrugated transmissible surface design which improves torque transmissibility with the help of increased transmission area and proper alignment of field lines passing through the MRF gap. In this paper, the impact of various dimensional parameters of a hybrid corrugated plane type MR clutch (MRC) design was studied with the aid of magnetic analysis performed on COMSOL Multiphysics software. The results obtained shows that various parameters in the design of MR clutches, such as annular and radial MR gaps, disc width, individual corrugation heights, corrugation width, bobbin thickness and radii of plane surface influences the torque transmission capability of MR clutches. Also, an optimization of the hybrid corrugated plane MR Clutch of the chosen geometry has been conducted with the transmission capability increasing by 39.37% compared with the non-optimized geometrical configuration.

We introduce a hybrid approach for computing dynamical observables in strongly correlated systems using higher-order moments. This method integrates memory kernel coupling theory (MKCT) with the density matrix renormalization group (DMRG), extending our recent work on MKCT to strongly correlated systems. The method establishes that correlation functions can be derived from the moments. Within our framework, operators and wavefunctions are represented as matrix product operators (MPOs) and matrix product states (MPSs), respectively. Crucially, the repeated application of the Liouville operator is achieved through an iterative procedure analogous to the DMRG algorithm itself. We demonstrate the effectiveness and efficiency of MKCT-DMRG by computing the spectral function of the Hubbard model. Furthermore, we successfully apply the method to compute the electronic friction in the Hubbard-Holstein model. In all cases, the results show excellent agreement with time-dependent DMRG (TD-DMRG) benchmarks. The advantage of MKCT-DMRG over TD-DMRG is the computational efficiency, which avoids expensive real-time propagation in TD-DMRG. These findings establish MKCT-DMRG as a promising and accurate framework for simulating challenging dynamical properties in strongly correlated quantum systems.

Graph neural networks (GNNs) have emerged as powerful surrogates for mesh-based computational fluid dynamics (CFD), but training them on high-resolution unstructured meshes with hundreds of thousands of nodes remains prohibitively expensive. We study a \emph{coarse-to-fine curriculum} that accelerates convergence by first training on very coarse meshes and then progressively introducing medium and high resolutions (up to \(3\times10^5\) nodes). Unlike multiscale GNN architectures, the model itself is unchanged; only the fidelity of the training data varies over time. We achieve comparable generalization accuracy while reducing total wall-clock time by up to 50\%. Furthermore, on datasets where our model lacks the capacity to learn the underlying physics, using curriculum learning enables it to break through plateaus.

The notorious sign problem severely limits the applicability of quantum Monte Carlo (QMC) simulations, as statistical errors grow exponentially with system size and inverse temperature. A recent proposal of a quantum-computing stochastic series expansion (qc-SSE) method suggested that the problem could be avoided by introducing constant energy shifts into the Hamiltonian. Here we critically examine this framework and show that it does not strictly resolve the sign problem for Hamiltonians with non-commuting terms. Instead, it provides a practical mitigation strategy that suppresses the occurrence of negative weights. Using the antiferromagnetic anisotropic XY chain as a test case, we analyze the dependence of the average sign on system size, temperature, anisotropy, and shift parameters. An operator contraction method is introduced to improve efficiency. Our results demonstrate that moderate shifts optimally balance sign mitigation and statistical accuracy, while large shifts amplify errors, leaving the sign problem unresolved but alleviated.

Generalization of the Chapman-Enskog method to the case of large gradients of hydrodynamic velocity allowed us to obtain an integral (over spatial coordinates) representation of the viscous stress tensor in the Navier-Stokes equation. In the case of small path lengths of the medium disturbance, the tensor goes over to the standard form, which, as is known, is difficult to apply to the description of tangential discontinuities and separated flows. The obtained expression can allow numerical modeling of the nonlocality of turbulence, expressed by the empirical Richardson t^3 law for pair correlations in a turbulent medium.

The simulation of whole-brain dynamics should reproduce realistic spontaneous and evoked neural activity across different scales, including emergent rhythms, spatio-temporal activation patterns, and macroscale complexity. Once a mathematical model is selected, its configuration must be determined by properly setting its parameters. A critical preliminary step in this process is defining an appropriate set of observables to guide the selection of model configurations (parameter tuning), laying the groundwork for quantitative calibration of accurate whole-brain models. Here, we address this challenge by presenting a framework that integrates two complementary tools: The Virtual Brain (TVB) platform for simulating whole-brain dynamics, and the Collaborative Brain Wave Analysis Pipeline (Cobrawap) for analyzing the simulations using a set of standardized metrics. We apply this framework to a 998-node human connectome, using two configurations of the Larter-Breakspear neural mass model: one with the TVB default parameters, the other tuned using Cobrawap. The results reveal that the tuned configuration exhibits several biologically relevant features, absent in the default model for both spontaneous and evoked dynamics. In response to external perturbations, the tuned model generates non-stereotyped, complex spatio-temporal activity, as measured by the perturbational complexity index. In spontaneous activity, it displays robust alpha-band oscillations, infra-slow rhythms, scale-free characteristics, greater spatio-temporal heterogeneity, and asymmetric functional connectivity. This work demonstrates the potential of combining TVB and Cobrawap to guide parameter tuning and lays the groundwork for data-driven calibration and validation of accurate whole-brain models.

Stochastic interacting particle systems are widely used to model collective phenomena across diverse fields, including statistical physics, biology, and social dynamics. The McKean-Vlasov equation arises as the mean-field limit of such systems as the number of particles tends to infinity, while its long-time behaviour is characterized by stationary distributions as time tends to infinity. However, the validity of interchanging the infinite-time and infinite-particle limits is not guaranteed. Consequently, simulation methods that rely on a finite-particle truncation may fail to accurately capture the mean-field system's stationary distributions, particularly when the coexistence of multiple metastable states leads to phase transitions. In this paper, we adapt the framework of the Weak Generative Sampler (WGS) -- a generative technique based on normalizing flows and a weak formulation of the nonlinear Fokker-Planck equation -- to compute and generate i.i.d. samples satisfying the stationary distributions of McKean-Vlasov processes. Extensive numerical experiments validate the efficacy of the proposed methods, showcasing their ability to accurately approximate stationary distributions and capture phase transitions in complex systems.

A systematic comparison was carried out to assess the influence of representative thermostat methods in constant-temperature molecular dynamics simulations. The thermostat schemes considered include the Nos\'e--Hoover thermostat and its chain generalisation, the Bussi velocity rescaling method, and several implementations of the Langevin dynamics. Using a binary Lennard-Jones liquid as a model glass former, we investigated how the sampling of physical observables, such as particle velocities and potential energy, responds to changes in time step across these thermostats. While the Nos\'e--Hoover chain and Bussi thermostats provide reliable temperature control, a pronounced time-step dependence was observed in the potential energy. Amongst the Langevin methods, the Gr{\o}nbech-Jensen--Farago scheme provided the most consistent sampling of both temperature and potential energy. Nonetheless, Langevin dynamics typically incurs approximately twice the computational cost due to the overhead of random number generation, and exhibits a systematic decrease in diffusion coefficients with increasing friction. This study presents a broad comparison of thermostat methods using a binary Lennard-Jones glass-former model, offering practical guidance for the choice of thermostats in classical molecular dynamics simulations. These findings provide useful insights for diverse applications, including glass transition, phase separation, and nucleation.

Crystals and other condensed phases are defined primarily by their inherent symmetries, which play a crucial role in dictating their structural properties. In crystallization studies, local order parameters (OPs) that describe bond orientational order are widely employed to investigate crystal formation. Despite their utility, these traditional metrics do not directly quantify symmetry, an important aspect for understanding the development of order during crystallization. To address this gap, we introduce a new set of OPs, called Point Group Order Parameters (PGOPs), designed to continuously quantify point group symmetry order. We demonstrate the strength and utility of PGOP in detecting order across different crystalline systems and compare its performance to commonly used bond-orientational order metrics. PGOP calculations for all non-infinite point groups are implemented in the open-source package SPATULA (Symmetry Pattern Analysis Toolkit for Understanding Local Arrangements), written in parallelized C++ with a Python interface. The code is publicly available on GitHub.

Materials engineering using atomistic modeling is an essential tool for the development of qubits and quantum sensors. Traditional density-functional theory (DFT) does however not adequately capture the complete physics involved, including key aspects and dynamics of superconductivity, surface states, etc. There are also significant challenges regarding the system sizes that can be simulated, not least for thermal properties which are key in quantum-computing applications. The QuantumATK tool combines DFT, based on LCAO basis sets, with non-equilibrium Green's functions, to compute the characteristics of interfaces between superconductors and insulators, as well as the surface states of topological insulators. Additionally, the software leverages machine-learned force-fields to simulate thermal properties and to generate realistic amorphous geometries in large-scale systems. Finally, the description of superconducting qubits and sensors as two-level systems modeled with a double-well potential requires many-body physics, and this paper demonstrates how electron-electron interaction can be added to the single-particle energy levels from an atomistic tight-binding model to describe a realistic double-quantum dot system.

We present a MATLAB script which can use GPU acceleration to simulate a trapped ion interacting with a low-density cloud of atoms. This script, called atomiongpu.m, can massively parallelize MD simulations of trajectories of a trapped ion and an atom starting far away. The script uses ode45gpu, which is our optimized and specialized implementation of the Runge-Kutta algorithm used in MATLAB's ODE solver ode45. We first discuss the physical system and show how ode45gpu can solve it up to 22x faster than MATLAB's ode45. Then, we show how to easily modify the inputs to atomiongpu.m to account for different kinds of atoms, ions, atom-ion interactions, trap potentials, simulation parameters, initial conditions, and computational hardware, so that atomiongpu.m automatically finds the probability of complex formation, the distribution of observables such as the scattering angle and complex lifetime, and plots of specific trajectories.

We present a neural network wavefunction framework for solving non-Abelian lattice gauge theories in a continuous group representation. Using a combination of $SU(2)$ equivariant neural networks alongside an $SU(2)$ invariant, physics-inspired ansatz, we learn a parameterization of the ground state wavefunction of $SU(2)$ lattice gauge theory in 2+1 and 3+1 dimensions. Our method, performed in the Hamiltonian formulation, has a straightforward generalization to $SU(N)$. We benchmark our approach against a solely invariant ansatz by computing the ground state energy, demonstrating the need for bespoke gauge equivariant transformations. We evaluate the Creutz ratio and average Wilson loop, and obtain results in strong agreement with perturbative expansions. Our method opens up an avenue for studying lattice gauge theories beyond one dimension, with efficient scaling to larger systems, and in a way that avoids both the sign problem and any discretization of the gauge group.

Understanding and predicting the glassy dynamics of small organic molecules is critical for applications ranging from pharmaceuticals to energy and food preservation. In this work, we present a theoretical framework that combines molecular dynamics simulations and Elastically Collective Nonlinear Langevin Equation (ECNLE) theory to predict the structural relaxation behavior of small organic glass-formers. By using propanol, glucose, fructose, and trehalose as model systems, we estimate the glass transition temperature (Tg) from stepwise cooling simulations and volume-temperature analysis. These computed Tg values are then inserted into the ECNLE theory to calculate temperature-dependent relaxation times and diffusion coefficients. Numerical results agree well with experimental data in prior works. This approach provides a predictive and experimentally-independent route for characterizing glassy dynamics in molecular materials.

Characterizing the environmental interactions of quantum systems is a critical bottleneck in the development of robust quantum technologies. Traditional tomographic methods are often data-intensive and struggle with scalability. In this work, we introduce a novel framework for performing Lindblad tomography using Physics-Informed Neural Networks (PINNs). By embedding the Lindblad master equation directly into the neural network's loss function, our approach simultaneously learns the quantum state's evolution and infers the underlying dissipation parameters from sparse, time-series measurement data. Our results show that PINNs can reconstruct both the system dynamics and the functional form of unknown noise parameters, presenting a sample-efficient and scalable solution for quantum device characterization. Ultimately, our method produces a fully-differentiable digital twin of a noisy quantum system by learning its governing master equation.

Predicting and interpreting thermal performance under oscillating flow in porous structures remains a critical challenge due to the complex coupling between fluid dynamics and geometric features. This study introduces a data-driven wGAN-LBM-Nested_CV framework that integrates generative deep learning, numerical simulation based on the lattice Boltzmann method (LBM), and interpretable machine learning to predict and explain the thermal behavior in such systems. A wide range of porous structures with diverse topologies were synthesized using a Wasserstein generative adversarial network with gradient penalty (wGAN-GP), significantly expanding the design space. High-fidelity thermal data were then generated through LBM simulations across various Reynolds (Re) and Strouhal numbers (St). Among several machine learning models evaluated via nested cross-validation and Bayesian optimization, XGBoost achieved the best predictive performance for the average Nusselt number (Nu) (R^2=0.9981). Model interpretation using SHAP identified the Reynolds number, Strouhal number, porosity, specific surface area, and pore size dispersion as the most influential predictors, while also revealing synergistic interactions among them. Threshold-based insights, including Re > 75 and porosity > 0.6256, provide practical guidance for enhancing convective heat transfer. This integrated approach delivers both quantitative predictive accuracy and physical interpretability, offering actionable guidelines for designing porous media with improved thermal performance under oscillatory flow conditions.

Neural-network interatomic potentials (NNIPs) have transformed atomistic simulations, by enabling molecular dynamics simulations with near ab initio accuracy at reduced computational costs and improved scalability. Despite these advances, crafting NNIPs remains complex, demanding specialized expertise in both machine learning and electronic-structure calculations. Here, we introduce an automated, open-source, and user-friendly workflow that streamlines the creation of accurate NNIPs. Our approach integrates density-functional theory, data augmentation strategies and classical molecular dynamics to systematically explore the potential energy landscape. Our active-learning strategy leverages on-the-fly calibration of committee disagreement against true errors to ensure reliable uncertainty estimates. We use electronic-structure descriptors and dimensionality reduction to analyze the efficiency of our active learning strategy, which is shown to minimize both false positives and false negatives when deciding what to relabel with ab initio calculations. The method is validated on the fully automated training of a NNIP for a diverse set of carbon allotropes, reaching state-of-the-art accuracy and data efficiency. This platform democratizes NNIP development, empowering users to achieve high-precision simulations with minimal human intervention.

Frictional sliding contact in hydrodynamic environments can be found in a range of engineering applications. Accurate modeling requires an integrated numerical framework capable of resolving large relative motions, multiphase interactions, and nonlinear contact responses. Building on our previously developed fully Eulerian fluid structure formulation, we introduce a phase field based formulation for dynamic frictional contact in 3D. Contact detection is achieved via the overlap of diffuse interfaces of colliding solids. The normal contact response is defined as a volumetric body force proportional to the overlap parameter, while the tangential response is computed using the Coulomb friction model. The direction of the friction forces are derived by projecting phase-averaged relative velocities onto the local tangent plane of colliding bodies. This proposed unified treatment enables the computation of both normal and frictional forces within a single momentum balance equation, avoiding separate velocity fields for individual solids. We present several test cases with increasing complexity to verify and demonstrate our proposed frictional contact model. Verification against the Hertzian contact problem shows excellent agreement with the analytical solution, with errors below $3\%$ in the traction profile. In the sliding block benchmark, the computed displacement profiles closely follow the analytical solution for point-mass systems across multiple friction coefficients. The ironing problem demonstrates stable force predictions under finite deformation, with normal and tangential forces matching kinetic friction laws. The robustness and scalability of the proposed formulation are further demonstrated through a representative ship ice interaction scenario with free surface and frictional sliding effects.

We introduce a transparent, encoding-agnostic framework for determining when the Capacitated Vehicle Routing Problem (CVRP) can achieve early quantum advantage. Our analysis shows this is unlikely on noisy intermediate scale quantum (NISQ) hardware even in best case scenarios that use the most qubit-efficient direct encodings. Closed-form resource counts, combined with recent device benchmarks, yield three decisive go/no-go figures of merit: the quantum feasibility point and the qubit- and gate-feasibility lines, which place any CVRP instance on a single decision diagram. Contrasting a direct QUBO mapping with a space-efficient higher-order (HOBO) encoding reveals a large gap. Applied to early-advantage benchmarks such as Golden-5, our diagram shows that HOBO circuits require only 7,685 qubits, whereas comparable QUBO encodings still exceed 200,000 qubits. In addition to identifying candidate instances for early quantum advantage in CVRP, the framework provides a unifying go/no-go metric that ingests any CVRP encoding together with any hardware profile and highlights when quantum devices could challenge classical heuristics. Quantum advantage in CVRP would likely require innovative problem decomposition techniques.