2 citations · 3 across the 3 of their papers we have counts for
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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…
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…
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 $…
Surrogate models for vibrational entropy based on a spatial decomposition
Tina Torabi, Yangshuai Wang, Christoph Ortner
The temperature-dependent behavior of defect densities within a crystalline structure is intricately linked to the phenomenon of vibrational entropy. Traditional methods for evalua…