3 papers
physics.comp-ph2026
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…
physics.comp-ph2026
Scalable Data-Driven Basis Selection for Linear Machine Learning Interatomic Potentials
Tina Torabi, Matthias Militzer, Michael P. Friedlander +1
Machine learning interatomic potentials (MLIPs) provide an effective approach for accurately and efficiently modeling atomic interactions, expanding the capabilities of atomistic s…
physics.comp-ph2025
Fast automatically differentiable matrix functions and applications in molecular simulations
Tina Torabi, Timon S Gutleb, Christoph Ortner
We describe efficient differentiation methods for computing Jacobians and gradients of a large class of matrix functions including the matrix logarithm and -th roots $…