8 papers
Local Surrogates for Harmonic Vibrational Entropy in Multilattices
Tina Torabi, Jiale Linghu, Yangshuai Wang
Harmonic vibrational entropy is a key finite-temperature contribution to defect thermodynamics, but direct evaluation by dense Hessian diagonalization scales cubically with atom co…
Reliable Adaptive Stopping for Krylov-Shadow Quantum Fisher Information Estimation
Erjie Liu, Yangshuai Wang
Scalable quantum Fisher information (QFI) estimation becomes actionable when the numerical estimate is paired with a trustworthy stopping decision. Krylov-shadow QFI estimation has…
Geometry-Preserving Nudged Elastic Band and Dimer Methods under Anisotropic Force Uncertainty
Yifan Yu, Yangshuai Wang
The nudged elastic band (NEB) and Dimer methods are standard tools for computing minimum-energy paths and index-one saddle points in atomistic transition problems. They are increas…
Symmetry-Protected Basin Localization in Variational Quantum Eigensolvers
Yangshuai Wang
Variational quantum eigensolvers fail before optimization begins when strong correlation splits the molecular energy landscape into competing basins and the initial state selects a…
An AI-ready fine-tuning framework for accurate machine-learning interatomic potentials in solid-solid battery interfaces
Xiaoqing Liu, Xinyu Yu, Yangshuai Wang +6
Atomistic modeling of solid-solid battery interfaces is essential for understanding electro-chemo-mechanical coupling, but the complex interfacial chemistry and heterogeneous envir…
Beyond Adam: Disentangling Optimizer Effects in the Fine-Tuning of Atomistic Foundation Models
Xiaoqing Liu, Yangshuai Wang, Teng Zhao
Atomistic foundation models constitute a paradigm shift in computational materials science by providing universal machine-learned interatomic potentials with broad transferability…