arXiv:2606. 28911v1 Announce Type: new Abstract: Machine-learned (ML) operator models can be trained to predict density functional theory (DFT) Hamiltonian/density matrices at significantly reduced computational cost, thus extending electronic-structure calculations to previously unfeasible scales.
arXiv:2507.05134v2 Announce Type: replace Abstract: We present a deep learning approach to extract physical parameters (e.g., mobility, Schottky contact barrier height, defect profiles) of two-dimens...
Physics-informed neural networks (PINNs) are applied to model ion‑electronic drift‑diffusion in Pt/SrTiO₃/Si memristive heterostructures, overcoming numerical stiffness and multiscale spatial challenges. A cascaded PINN architecture with a custom Chebyshev spectral optimizer (DSO V2 Hybrid) isolates potential, carrier density, and vacancy transport into four sequential sub‑networks, avoiding condition numbers above 10¹⁶. The surrogate reproduces experimental conductive‑AFM current‑voltage hysteresis with R² > 0.96, maintains Poisson consistency, and offers differentiable inverse parameter estimation and linear‑time inference compared to conventional finite‑element solvers.
The paper presents physics‑guided machine‑learning models that predict defect formation energies and zero‑phonon lines (ZPLs) for point defects in semiconductors, aiming to replace costly density‑functional theory (DFT) calculations in the prescreening stage of high‑throughput workflows. Using ridge, kernel ridge, and multilayer perceptron models with three descriptors, the authors achieve mean absolute errors of 0.437 eV for formation energies and 0.202 eV for ZPLs on vacancies and substitutions in 4H‑SiC, while interstitials show larger errors (1.101 eV and 0.230 eV). These results demonstrate that the models can effectively accelerate defect screening, potentially obviating the need for expensive DFT relaxations in many cases.
arXiv:2606. 07836v1 Announce Type: cross Abstract: Many-body GW-Bethe-Salpeter equation calculations are essential for accurate simulations of electronic structure and optical properties in modern low-dimensional nanomaterials.
The article presents the first demonstration of an agentic TCAD calibration workflow for a fabricated bottom‑gate In–W–O transistor. Starting from measured transfer curves, the workflow uses measurement–TCAD residuals and local sensitivity tests to guide parameter corrections or additional physical models, accepting only updates that improve device metrics. For a 2%‑W reference device, five agent‑suggested updates reduced the multi‑metric device objective by 14.3× and achieved low errors in threshold voltage and on‑current across varying bias and geometry, showing model transferability and process sensitivity.
arXiv:2606. 00741v1 Announce Type: cross Abstract: Transistor scaling is approaching a quantum-mechanical limit, as thin gate oxides induce electron leakage through quantum tunneling.
arXiv:2503. 19847v2 Announce Type: replace-cross Abstract: The accurate quantum chemical calculation of excited states is a challenging task, often requiring computationally demanding methods.
arXiv:2609.14906v1 Announce Type: cross Abstract: The Hohenberg-Kohn theorem establishes that, in principle, the ground state (GS) charge density contains all GS information of a many-electron system...
arXiv:2608. 14875v1 Announce Type: cross Abstract: Machine-learned exchange-correlation functionals correct band gaps at near-semilocal cost, while density-functional tight binding reaches the $10^3$-$10^6$-atom regime; combining them assumes that a better parent yields a better parameterization, but we show it does not.
The paper presents a neural operator that learns the Kohn–Sham map, directly predicting electron density from the Kohn–Sham potential without orbital diagonalization. Using a domain‑invariant SE(3)‑equivariant Fourier neural operator trained on 8,504 molecules and solids, the model achieves quasi‑linear scaling self‑consistent field (SCF) convergence across diverse systems—including organic molecules, insulators, and metals—while reproducing Kohn–Sham DFT accuracy for densities, spectra, and structural observables. This enables large‑scale simulations, such as magnesium dislocation densities with 82,500 valence electrons, on a single GPU.
arXiv:2606. 14498v1 Announce Type: cross Abstract: Predicting the Kohn-Sham Hamiltonian with machine learning can accelerate density functional theory while retaining access to molecular orbitals, energy levels, and electronic-structure observables that energy-only surrogates cannot resolve.