Kagome metal ScV6Sn6: weak correlations
Mass enhancement ~1.3 and flat spin susceptibility point to electron-phonon coupling as the CDW driver.
· “Magnetism and weak electronic correlations in Kagome metal ScV₆Sn₆”
physics.comp-ph
Computational Physics
All aspects of computational science applied to physics.
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LLM agents automate CFD setup and post-processing at 86.9% pass rate
The 13-task benchmark scores 6.3/7 executability at $0.15 per case, versus 0% for the earlier single-pass pipeline.
One training loop prunes neural nets and quantifies their uncertainty
On a mechanics benchmark, active parameters drop from 1020 to as few as 17 while accuracy holds.
· “Condensed Stein Variational Gradient Descent for Uncertainty Quantification of Neural Networks”
Computing nonlocal kinetic energy once speeds orbital-free DFT by 100x
Accurate nonlocal functionals become practical for large-scale simulations with accuracy nearly unchanged.
Neural network predicts rigid spring networks with up to 97% accuracy
A trained graph model classifies rigidity in milliseconds, but correlated gel networks still defeat it.
Sharp-interface FSI solver matches fine-grid results on coarse grids
A geometric volume-of-fluid method keeps interfaces sharp and stable, so 128x128 runs rival 1024x1024 diffusive solvers.
Stochastic symmetry layer lifts flow samplers to 0.999 ESS
Stochastic modulation lets flows capture exact and broken lattice symmetries with near-perfect sampling.
· “SESaMo: Symmetry-Enforcing Stochastic Modulation for Normalizing Flows”
Warm-started QAOA escapes its stuck bound
Superposing the best measured strings pushes 3-regular MaxCut toward the 0.9326 classical bound.
· “Iterative quantum optimisation with a warm-started quantum state”
Three stacking parameters predict heat flow in 2D stacks
A human-AI loop distills 14-layer graphene-WS2 designs into an equation and pinpoints the phonons each parameter blocks.
· “Human-AI collaboration for modeling heat conduction in nanostructures”
eigenCWD deblurs metalens images where Wiener filtering fails
A low-rank PSF decomposition corrects coma and barrel distortion in single-metalens cameras.
· “EigenCWD: a spatially-varying deconvolution algorithm for single metalens imaging”
Fractional order tunes the fractal geometry of phase transitions
A 1D fractional Ising model makes H_D = q classically, unlocking phase transitions in one dimension
Flow matching fixes the hydrogen equation of state for Jupiter models
A thermodynamically consistent entropy calculation reconciles the REOS3 and MH13 Jupiter adiabats.
TeNeS-v2 adds real-time and thermal simulation to 2D tensor-network solver
One software package now handles ground states, quench dynamics, and finite-temperature benchmarks against quantum Monte Carlo.
Solar-cell simulator reports under 1% error
Browser-based tool spans silicon, perovskite, and organic cells with built-in tunneling, exciton, and ion-migration models.
· “SolarDesign: An Online Photovoltaic Device Simulation and Design Platform”
MLACS samples the DFT ensemble with 50x fewer DFT calls
A machine-learning surrogate plus MBAR reweighting keeps energies within 1 meV/atom of AIMD at a fraction of the cost.
Graph networks learn full NMR tensors
Machine-learned tensors reproduce NMR spectra for silica, zeolites, and a phase transition.
· “Graph-neural-network predictions of solid-state NMR parameters from spherical tensor decomposition”
Basis switch cuts photonic simulation space from 10^70 to 10^7
Mode assignment lists simulate partially distinguishable photons with loss at a fraction of the Fock-space size.
· “Simulating imperfect quantum optical circuits using unsymmetrized bases”
Rotate CrSb's Néel vector 45 degrees
First-principles calculations show the altermagnetic metal's anomalous transport is set by the spin-axis orientation.
· “N\'eel vector-dependent anomalous transport in altermagnetic metal CrSb”
Flow upsamples 4x4 MCMC samples to 128x128 field theories
RG-inspired flow keeps ESS/N above 80 percent in symmetric and broken phases for 2D phi4.
· “Super-Resolving Normalising Flows for Lattice Field Theories”
Quantum noise alone turns one trajectory into a Boltzmann sampler
All-optical Ising machine samples low-energy states fast, with pump setting the temperature.
· “Emergent Equilibrium in All-Optical Single Quantum-Trajectory Ising Machines”
GPU forward model runs 600x faster
A fully differentiable JAX pipeline makes mock galaxy maps cheap enough for simulation-based inference.
· “Fast GPU-Powered and Auto-Differentiable Forward Modeling of IFU Data Cubes”
Inside a dielectric layer, the 'reflected' wave travels forward
The second WKB field component's phase rises with distance inside the layer, recasting where reflection occurs.
· “Generation of a reflected wave in an inhomogeneous medium”
Stochastic projectors make tensor networks both fast and unbiased
Sampling projectors whose average is the identity removes truncation bias and shrinks statistical error exponentially.
· “Markov Chain Monte Carlo in Tensor Network Representation”
Backward gamma-ray transport beats forward by 10⁴×
Goupil simulates environmental radiation from a huge source to a tiny detector while keeping photopeaks intact.
· “Goupil: A Monte Carlo engine for the backward transport of low-energy gamma-rays”
Refactored fluidized-bed code matches parent on four benchmark cases
Rebuilt for exascale, a gas-solids simulator matches its predecessor and experiments, with two known outliers.
AI stacks 100 solar images into one sharp shot in half a second
Unpaired image translation matches speckle reconstructions and stays cleaner when the reference fails.
· “Deep learning image burst stacking to reconstruct high-resolution ground-based solar observations”
Large-angle scattering can't explain the anomalous NIF neutron shift
A full kinetic burn of shot N210808 matches alpha knock-on neutrons but never reaches the measured 50-60 keV shift.
· “Particle-in-Cell Simulations of Burning ICF Capsule Implosions”
Sky-tile picket cuts LSST ephemeris work by ~100x
A nightly HEALPix sky map plus precise orbit interpolation matches brute-force detections in a fraction of the time.
Coupling two particle methods predicts surface temperature within 4.4%
Swapping DSMC's simplified surface model for atomistic molecular dynamics in chosen cells cuts mean error from 730% to 4.4%.
· “A Concurrent Multiscale Framework Coupling Direct Simulation Monte Carlo and Molecular Dynamics”
Diffusion-generated weights speed up seismic wavefield PINNs
A latent diffusion model pretrained on 2600 velocity models produces starting parameters that beat random and meta-learned initializations.
Onshore oil terminal spreads simulated spills farther into Texas bays
Harbor Island spills reach seashore and inner bays; offshore releases mostly stay offshore in every scenario modeled.
· “Potential Effects of Loading Terminal Locations on Surface Trajectories of Oil Spill Transport”
Jacobian-free multigrid makes implicit DG weather solvers competitive
On fine grids it runs about twice as fast as explicit time stepping while taking steps roughly 500 times larger.
Neural net finds quantum eigenstates with 99.9999% fidelity
An energy-embedding layer manufactures trial wavefunctions, so excited states emerge without labeled training data.
· “Energy-Embedded Neural Solvers for One-Dimensional Quantum Systems”
Hybrid model predicts hypersonic heat shield temperatures 100x faster
Trained on thermocouple readings alone, it extrapolates to new heat loads and materials with under 1% error.
Agentic AI trims molecular descriptors
Two frozen LLM agents pick and check sparse text features, adding interpretable rationales to better predictions.
· “xChemAgents: Agentic AI for Explainable Quantum Chemistry”
Multireference Jastrow fix hits chemical accuracy for N2
Optimising the correlator against CASSCF or FCIQMC references removes the transcorrelated method's bond-stretching artefacts.
Quadruple precision delays transition in identical vortex DNS runs
Double vs quadruple arithmetic produces different receptivity, growth, and decay in the Taylor-Green vortex.
· “DNS and role of round-off error: Two-Dimensional Taylor-Green vortex problem”
Constrained diffusion hits 100% valid molecules
Valence-preserving graph diffusion beats larger rivals on molecular realism with a fraction of the parameters.
VLE errors, not heat data, decide dividing wall column purity loss
Worst-case losses grow with stage count, and the medium boiler's vapor pressure is the decisive property, across three ideal mixtures.
Positron binds to parabenzoquinone at 60 meV
Many-body theory predicts binding 650 times stronger than scattering estimates, and weaker than in benzene.
· “Many-body theory calculations of positron binding to parabenzoquinone”
Plasma reconnection code GREENY passes solver and conservation tests
Verified solvers and conserved quantities for Harris-sheet reconnection with finite Larmor radius effects in one open-source code.
Bigger influence groups make full and partial adoption coexist
In small groups with q>=3, extra initial support stops raising the odds of full consensus.
· “Modeling biases in binary decision-making within the generalized nonlinear q-voter model”
Wind-turbine fatigue risk computed 20x faster with matching accuracy
Method puts 20-year tower-base fatigue reliability at 0.855 and blade-root at 0.864.
CO2 reacts at the air-water surface by diving in and out
Surface CO2 forms carbonic acid at bulk-like speed, adding an extra channel to ocean acidification.
· “CO2 Hydration at the Air-Water Interface: A Surface-Mediated 'In and Out' Mechanism”
Low-Mach flow solver conserves total energy to roundoff
Relaxing velocity, pressure, density, and internal energy together keeps momentum and energy exact.
Hopping disorder triggers insulator-metal-insulator reentrance
New DMFT-based scheme treats diagonal and off-diagonal disorder on equal footing and widens the metallic window.
· “Auxiliary dynamical mean-field approach for Anderson-Hubbard model with off-diagonal disorder”
Adding 10 rock-physics models keeps CO2 plume forecasts accurate
When the true mixing law is unknown, the augmented digital shadow cuts both error and uncertainty.
One sampling pass computes both magic and quantum coherence
The same deterministic sampler handles stabilizer entropy in 1D and coherence in 2D, where no other efficient algorithm exists.
· “Computing Quantum Resources using Tensor Cross Interpolation”
Fluid model captures Landau damping and Bernstein modes
Rational fits turn the kinetic dispersion relation into a matrix problem for wave accessibility.
· “Developing a Linear Fluid Plasma Model with Accurate Kinetic Bernstein Waves: A First Step”
Learned quantum prep resets first
A controller trained once funnels arbitrary input states to a fixed state, then targets the Hamiltonian's ground state.
· “Machine Learning for Ground State Preparation via Measurement and Feedback”
Spline networks fit rubber data and predict untested biaxial response
Sparsified splines become compact symbolic strain-energy laws without losing accuracy or extrapolation.
QuantumDNA predicts how DNA mutations shift exciton lifetimes
Open-source package combines LCAO couplings, tight-binding models, and Lindblad noise for fast DNA screening.
Many-body terms make coarse-grained models match all-atom structure
Body order four turns star-polymer and methanol CG simulations into quantitative matches of all-atom RDFs and ADFs.
· “Many-Body Coarse-Grained Molecular Dynamics with the Atomic Cluster Expansion”
Physics residuals give neural simulators calibrated error bars
Conformal prediction on PDE residuals delivers marginal and joint coverage with no ground-truth data needed.
Bias flips oxygen reduction pathway on doped graphene
Solvent-mediated vs adsorbed electron transfer in explicit atomistic simulations of the ORR.
Domain walls in sliding ferroelectrics glide on after the field is off
Simulations show undamped, inertia-driven walls that keep moving once the drive stops.
· “Undamped Soliton-like Domain Wall Motion in Sliding Ferroelectrics”
Grid metric setup skips dual volumes
Element-loop formulas for edge vectors and dual volumes simplify edge-based solvers and open a route to four-dimensional space-time grids.
· “An Efficient Implementation of Edge-Based Discretization without Forming Dual Control Volumes”
Multi-fidelity Laplace operator cuts PDE surrogate errors 40–80%
A low-fidelity base model plus two correctors yields accurate surrogates from few high-fidelity samples.
Aging detected in velocity correlations of heated granular gas
Slower decay with longer waiting time shows a 3D dissipative gas remembers its past velocities.
Counting every crystal minimum shifts a phase transition by 200 K
A dense, low-energy polymorph loses to a looser one once configurational entropy is included.
· “Implications of the multi-minima character of molecular crystal phases onto the free energy”
Quantum force alters odd moments by 30% in nanofluid simulations
Even moments stay within 1%; thermal fluctuations shield them from quantum interference.
METAFORS forecasts unseen chaotic systems from just five data points
Library signals teach a mapper to build and cold-start forecasters for short, unlabeled snippets.
· “Tailored Forecasting from Short Time Series via Meta-learning”
Squeeze raises a 2D magnet's Curie temperature
Monte Carlo study maps how tensile, compressive, and shear strain change magnetic order in flexible 2D materials.
Autoencoder turns neutron star signals into an equation of state
It recovers dense-matter EoS parameters from mass, radius, and tidal deformability, with uncertainty bands.
· “Explainable autoencoder for neutron star dense matter parameter estimation”
A PT-symmetric kick turns harmonic motion into ballistic drift
Irrational frequency ratios give a directed momentum current; rational ratios give damped oscillation.
SPH noise can substitute for quantum fluctuations in helium-4
A scale-transformation argument makes classical two-fluid SPH reproduce quantum-like vortex and counterflow behavior.
GPU solver speeds binary black hole initial data by 16x
Code-generated CUDA solver matches CPU results to roundoff and runs 2-4x faster in double precision.
· “Accelerating Numerical Relativity with Code Generation: CUDA-enabled Hyperbolic Relaxation”
In-situ GPU workflow captures Rayleigh-Bénard convection at Ra 10^12
A 46.7-billion-point simulation on 3360 GPUs renders boundary-layer turbulence every 100 steps at 42 percent overhead.
Yes, fixed-node DMC is reproducible across 11 codes
With T-move, DLA, or DTM schemes, eleven codes agree to ~3 meV; the old locality approximation spreads ~25 meV.
Passive coils shape stellarator fields with no power supplies
Joint optimization of coil positions and background fields reaches 0.06 percent field error in four stellarators.
· “Optimization of passive superconductors for shaping stellarator magnetic fields”
Grain shape bends the granular flow rule into an S-curve
Above aspect ratio ~1.3 the mobility slope jumps, then saturates; a logistic fit yields a shape-aware friction law.
· “Effects of particle elongation on dense granular flows down a rough inclined plane”
Hydrogen solidifies into a molecular crystal near 180 GPa at 1200 K
Direct free-energy minimization with neural-network wavefunctions finds a solid where simulations had predicted liquid.
· “Deep variational free energy prediction of dense hydrogen solid at 1200K”
Crystal diffusion lands 0.005 Å from DFT ground states
It also steers crystal symmetry, so users can request a target point group for inverse materials design.
WeTICA recovers unfolding kinetics at a tenth of the event time
The binless method matches reported microsecond unfolding rates using only nanosecond-scale cumulative simulation time.
Fused spectral edges let AI spot defects single edges miss
Trained on computed spectra, the model transfers to real X-ray and electron energy-loss maps of battery cathodes
· “Revealing Local Structures through Machine-Learning- Fused Multimodal Spectroscopy”
Soil simulations run up to 43x faster with graded particles
Fine grains at the surface preserve traction accuracy while cutting particle count and solver time.
· “Local particle refinement in terramechanical simulations”
Top LLMs hit 84 percent on materials-science exam
Best open-source model trails at 56 percent, setting a baseline for fine-tuning open models.
Neural-ODE tests show CoK-PCA beats PCA in the ignition zone
Evolving CoK-PCA manifolds in time captures ignition-zone species and heat release rate better than PCA.
Airfoil drag cut 13% by adjoint method for all gas regimes
Shape optimization that spans Knudsen numbers from 0.001 to 10 and converges in about a dozen steps.
· “Adjoint shape optimization from the continuum to free-molecular gas flows”
Contracting tensor networks solves many constraint problems at once
Pick the algebra to match the question; one tensor network then counts, ranks, and samples solutions.
· “Programming guide for solving constraint satisfaction problems with tensor networks”
