2024 Poster "density functional theory" Papers

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AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion

Adeesh Kolluru, John Kitchin

ICML 2024posterarXiv:2405.03962

Gaussian Plane-Wave Neural Operator for Electron Density Estimation

Seongsu Kim, Sungsoo Ahn

ICML 2024posterarXiv:2402.04278

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

He Zhang, Chang Liu, wang et al.

ICML 2024posterarXiv:2403.09560