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cond-mat.mtrl-sci2026
Constrained Optimization of Higher-Order Cluster-Expansion Hamiltonians for Alloys Using Simulated Bifurcation
Kazuhide Ichikawa, Satoru Ohuchi, Tomoyasu Yokoyama +2
Identifying ground-state and low-energy atomic configurations is a central problem in alloy design. The cluster-expansion (CE) method represents configurational energetics on a fix…
cond-mat.mtrl-sci2024
SpinMultiNet: Neural Network Potential Incorporating Spin Degrees of Freedom with Multi-Task Learning
Koki Ueno, Satoru Ohuchi, Kazuhide Ichikawa +2
Neural Network Potentials (NNPs) have attracted significant attention as a method for accelerating density functional theory (DFT) calculations. However, conventional NNP models ty…