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cond-mat.mtrl-sci2025
Predicting the Thermal Behavior of Semiconductor Defects with Equivariant Neural Networks
Xiangzhou Zhu, Patrick Rinke, David A. Egger
The presence of defects strongly influences semiconductor behavior. However, predicting the electronic properties of defective materials at finite temperatures remains computationa…
cond-mat.mtrl-sci2024
Exploring Noncollinear Magnetic Energy Landscapes with Bayesian Optimization
Jakob Baumsteiger, Lorenzo Celiberti, Patrick Rinke +2
The investigation of magnetic energy landscapes and the search for ground states of magnetic materials using ab initio methods like density functional theory (DFT) is a challenging…