"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 2025
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

AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion

Adeesh Kolluru, John Kitchin

ICML 2024arXiv:2405.03962
10
citations

Gaussian Plane-Wave Neural Operator for Electron Density Estimation

Seongsu Kim, Sungsoo Ahn

ICML 2024arXiv:2402.04278
7
citations

Self-Consistency Training for Density-Functional-Theory Hamiltonian Prediction

He Zhang, Chang Liu, wang et al.

ICML 2024arXiv:2403.09560
12
citations