Computational Physics
All aspects of computational science applied to physics.
Long-wavelength limit of the finite-temperature spin XC kernel agrees with LSDA spin stiffness at low T but exposes a residual when warm and
· “Finite-Temperature Spin Exchange-Correlation Kernel of the Uniform Electron Gas”
Molecular-only training data enables accurate reproduction of lattice constants and bulk moduli across metallic, covalent, ionic, oxide, and
Diffusion models for the O(n) model train in time that grows only logarithmically with size when locality is built into the architecture.
Two QUBO models recover single-track hits and multi-track triplets in strip detectors under low pileup
· “A Quantum Computing Approach to Track Reconstruction in Strip-Type Detectors”
Maxwell equivariance maps device symmetries onto S-parameters for exact augmentation and equivariant nets
· “Symmetry-Informed Deep Learning for Electromagnetic Scattering”
A two-degree-of-freedom sphere model links cilium stiffness to wave type and swimming efficiency.
· “Emergent coordination and propulsion of a model spherical ciliate”
One extra field evaluation restores accuracy, energy conservation and robustness for full gyromotion
Upper cuts erase initial conditions; lower cuts add constant excess drift without changing shape
Edge plasmons tuned by cube size and spacer thickness brighten both A and B excitons in a one-atom sheet.
· “Spacer-Mediated Gold Nanocube Arrays for Edge-Localized Excitonic Enhancement in Monolayer MoS2”
The hold-to-peel ratio scales with bonded length over thickness; cracks then alternate to free the strip.
· “How do 3M Command strips work? A fracture mechanics approach”
Direct biphasic path; free-energy map shows only MBene formation is downhill
· “Synthesis of Ti2B2Clx MBenes in molten salts from theoretical and experimental perspectives”
Case study of a constrained astrophysics tutor maps framings that demand design boundaries and student verification
Crystal-trained MLIPs miss transferability gaps that disordered materials expose
· “Amorphous materials as a frontier challenge for universal interatomic potentials”
RAG knowledge base plus agent rules let existing tools edit, execute, and interpret particle-transport workflows
Ferrialtermagnetism yields 344 meV spin splitting and 10^4-percent TMR/TER under bias, heat or light
Deterministic and constant-noise optima both violate reliability targets once morphology scatter is measured.
Cayley-mapped trigonometric moments keep positivity and normalization, match grid accuracy, and skip analytic continuation
· “Compact and Stable Representation of Real-Frequency Spectral Functions for Machine Learning”
Exhaustive enumeration turns a 416k-configuration search into 24 DFT candidates.
· “Tiling decomposition multiplicity predicts stability of GaN(0001) surface reconstructions”
Latent neural fields give fast PDE forecasts with exact conservation and parameter-space uncertainty
A gain-loss update keeps epidemic states nonnegative under coarse time steps where ordinary NODEs fail
· “Structure-Preserving Neural ODEs via Nonstandard Finite Difference Discretization”
Shell-resolved bond modes catch the slow V-sublattice ordering that total g(r) misses in CoNiV
· “Understanding Chemical Short-Range Order in CoNiV via Mode Analysis”
U-238 resonance integral recovered to 0.03% error with three orders fewer samples than classical MC
On an exact 2D scattering chain, cosine Galerkin models cut bias and solve cost versus discrete cells
Lateral DRRs and rotational 2D–3D registration suffer most, even with anatomy and pose fixed.
· “Projection-Domain Sensitivity Analysis of Vertebral DRRs Under Intrinsic Calibration Perturbation”
First high-accuracy map of TlO states guides thermochromatography of thallium and nihonium
· “Theoretical study of electronic structure and spectroscopic properties of the TlO molecule”
Trust layer hits 90% coverage across models; residual-minimising loops raise residual as error falls.
Matches CSF parasitic currents, cuts Marangoni and low-Oh errors by orders of magnitude
· “An integral surface tension scheme for three-dimensional front tracking frameworks”
Matrix-function probabilities stay valid for nonlinear Porous-Fisher models without the usual time-step limits
· “Stochastic simulations of nonlinear reaction-diffusion equations using an exponential integrator”
Landau levels stay linear; mass and g-factor deviate only moderately from free-electron values.
Tilting mid-infrared beams on WTe2 amplifies a gate-tunable signal by more than a hundredfold.
Relative targets from Grad-13 VHS production recover velocity, temperature and stress exchange while keeping mixture Prandtl correct.
A second grid plus geometry-based fixes unmask and correct a hidden overestimation in pair risk.
· “Beyond the Cube: Overlapping Grid Methods for Debris Collision Risk Assessment”
No free parameters, no empirical clamps; cylinder and flat-plate tests confirm 3.8–20× fewer steps
· “Rigorously justified local time stepping in UGKWP method for steady multiscale flow simulation”
A microforce Hill–Mandel condition gives RVE problems that match DNS averages for Allen–Cahn and martensite.
iσXZ1 recovers structures and energies of alkali-halides while avoiding linear-dependence crashes
· “Serially Improved GTOs for Molecular Applications (SIGMA): basis sets from monovalent ions”
Dynamic diagrams show history matters more than who is counted behind you
Half-metallicity, spin-resolved type-II bands and 20.8 meV MAE appear in MSe2/WTe2 stacks
Explicit B-spline dual generalizes Buffa-Christiansen functions; GMRES count independent of mesh size and degree
An IRC-safe distance lets cell resampling skip jet clustering and cut bias in NLO samples, but the test is on 100k events, not millions.
· “Optimal-Transport-Based Cell Resampling for Negative and Pathological Event Weights”
Record triggers, subtract fiber delays, and locate breakdowns from probe lags alone
Same Bloch transitions add or cancel by sublattice symmetry; local orbital labels alone do not decide brightness.
Scalar bond modes work; vector orbital patterns get the wrong symmetry; on-site spin crossovers stay invisible.
Adaptive subspace search matches exact energies and restores angular momentum for two and three nucleons.
· “Full-Spectrum Quantum Simulation for the Nuclear Shell Model”
A neural committor and simple cluster size both recover Ising rates; only basin separation is required.
· “Learned Committors as Reaction Coordinates for Nucleation Rates”
Parallel unstructured solver matches SPARTA on complex 3D bodies with far fewer cells and samples
Fibre and matrix paths degrade resistance separately; notch and orientation trends follow without retuning.
· “A Puck-informed mode-resolved phase-field fatigue framework for unidirectional composites”
Density-matrix evaluation plus bulk density and potential recovers slab-level surface energies while relaxing half the atoms
· “Bulk Boundary Condition for Surface Calculations in Density Functional Theory”
Kime phase statistics give sharp uncertainty floors and prove why continuous quantities must pair
MPI plus adaptive anisotropic multigrid cuts Poisson cost several-fold and keeps weak efficiency above 96 percent.
· “Scaling WaterLily.jl with MPI and an improved geometric multigrid solver”
Standard higher-order interactions emerge only under symmetry and instant transmission; break either and richer dynamics appear
· “Impact of Channel Dynamics on Higher-order Interactions of Oscillators”
A dual-decoder VAE reconstructs single-cell Raman fingerprints from plain microscopy images at 98% similarity, and the generated spectra out
· “Pic2Spec: Generative Modeling Reconstructs Single Cell Raman Fingerprints from Brightfield Images”
Solving a 1993 equation as an inverse problem yields a nonempirical exchange ingredient that recovers bound Rydberg-like states where PBE to
23-model test finds 730M-parameter potentials gain only 3–5 meV/atom over lightweight ones while losing 100–1000× in speed — sometimes near-
· “Are Machine Learning Interatomic Potentials Truly Practical? A Benchmark of 23 Mainstream Models”
Replacing straight-line parameter updates with recursive geodesic corrections lets Levenberg-Marquardt follow model geometry, recovering PIN
· “Higher-Order Geometric Updates for Levenberg-Marquardt Method via Riemann Normal Coordinates”
Replacing cross-entropy with asymmetric focal loss in a graph neural network cut missed drug interactions from 30% to 9%, with no other ...
· “Asymmetric Focal Loss Improves Graph Neural Network Prediction of Drug-Drug Interactions”
Swapping Hamiltonians between path ensembles lets a cheaper helper system unstick trapped trajectories, cutting convergence time for drug-m膜
A spectral cutoff lets astronomers extract true 3D density fluctuations from noisy column-density data down to SNR ≈ 1, extending the Brunt
· “From 2D to 3D: Recovering Turbulent Density Dispersions from Noisy Data”
Accelerated simulations reveal that adequate sampling, not force-field choice, determines whether predicted magnesium binding sites match
· “Enhanced sampling and cryo-EM data resolve magnesium binding to RNA”
By treating discontinuities as low-dimensional manifolds and explicitly modeling their gradients, the method outperforms physics-informed NN
The same cell-force law gives different macroscopic transport in 1D vs 2D, with exponents set by γ = (β − 2)/d.
· “Dimension-dependent continuum limits in tissue mechanics”
The core discovery is that radiation damage in a molecular solid like fullerite produces a thermalization phase lasting hundreds of…
· “Radiation Damage Cascades in Fullerite Using Molecular Dynamics”
Treating the Bose–Fermi interpolation parameter as a dynamical variable lets a single run replace many, while actively decorrelating samples
· “Path Integral Monte Carlo for Fictitious Identical Particles with {xi}-Ensemble”
A CFD-DDA platform and corrected inactivation law show why uniform-dose models overestimate air-purifier kill rates.
Breathing-to-bending reconstruction is a soft-mode freeze of two A1 moiré flexural modes
· “Moir\'e Phonon Condensation in Magic-Angle Twisted Bilayer Graphene”
Set Sc equal to the refractive index and pulses stay clean even in rarefied or left-handed media
Controlled-accuracy scattering solutions hold even for subwavelength aluminum nanowire trimers
Bound states in the continuum amplify time-modulation effects enough to enable lasing, perfect absorption, and one-way optical transmission—
· “Bound states in the continuum in multilayered time-varying metasurfaces”
A single volume-surface equation replaces FEM-BEM coupling for waves crossing layered media, verified against four benchmarks.
GB-FESO backpropagates through a diffusion sampler to tune interaction parameters so generated ensembles reproduce prescribed free-energysur
· “Gradient-Based Inverse Design of Free-Energy Landscapes with Diffusion Models”
A multihead physics-informed neural network reveals that Burgers, heat, and wave equation solution manifolds compress far below their 20-dim
· “Physics-Informed Neural Embeddings of PDE Solution Families”
The central discovery is that a purely local kinetic rule — blocking any site that has an occupied neighbor — generates two distinct…
Standard neural PDE solvers lose up to 21% of mass over long simulations. A soft penalty constraint fixes this with negligible overhead.
Computing the screened interaction on a coarse k-mesh and interpolating to a dense one makes converged optical spectra affordable for solids
Design rules become shape variables; uncertainty gates call the solver only when the model is unsure.
Declare the PDE; get a second-order GPU kernel that hits 96% of memory bandwidth.
· “Automated Derivation of Lattice Boltzmann Methods for Systems of Conservation Laws”
One contraction graph turns EOM-CC relaxation into reverse-mode differentiation, validated small-scale and run on Mg-porphine
A few thousand DFT frames turn any equivariant foundation into a continuous charge-conditioned model
· “EquiFiLM: Charge-Conditioned Equivariant Force Fields via Feature-wise Linear Modulation”
Simulations show amino-silane molecules switch from multi-point to upright binding as coverage rises, disrupting the perovskite lattice and
· “Data-driven atomistic modelling of hybrid halide perovskite passivation”
Phase-field simulations show crystallographic elastic anisotropy alone selects which grains grow preferentially under cyclic loading — no塑性形
· “Phase-field modeling of elastically driven abnormal grain growth”
Even sub-unity Courant numbers need outer Poisson correctors; a matrix wall BC stops drift-limit failure
