2025 "density functional theory" Papers

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ECD: A Machine Learning Benchmark for Predicting Enhanced-Precision Electronic Charge Density in Crystalline Inorganic Materials

Pin Chen, Zexin Xu, Qing Mo et al.

ICLR 2025poster
3
citations

High-order Equivariant Flow Matching for Density Functional Theory Hamiltonian Prediction

Seongsu Kim, Nayoung Kim, Dongwoo Kim et al.

NeurIPS 2025spotlightarXiv:2505.18817
2
citations