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cond-mat.mtrl-sci2025
Accelerated prediction of dielectric functions in solar cell materials with graph neural networks
Caden Ginter, Kamal Choudhary, Subhasish Mandal
We present an atomistic line graph neural network (ALIGNN) model for predicting dielectric functions directly from crystal structures. Trained on 7000 dielectric functions fr…
cond-mat.mtrl-sci2024
High-throughput Search for Metallic Altermagnets by Embedded Dynamical Mean Field Theory
Xuhao Wan, Subhasish Mandal, Yuzheng Guo +1
Altermagnets (AM) are a novel class of magnetic materials with zero net magnetization but broken time-reversal symmetry and spin-split bands exceeding the spin-orbit coupling scale…