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hamiltonian matrix

3 papers

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density functional theory (2) quantum hamiltonian (1) electronic structure (1) dft calculation (1) graph neural network (1) equivariant network (1) self-consistency training (1) unlabeled data (1) molecular property prediction (1) molecular dynamics (1)

Papers

Self-Consistency Training for Density-Functional-Theory Hamiltonian Prediction ICML 2024 Efficient and Equivariant Graph Networks for Predicting Quantum Hamiltonian ICML 2023 QH9: A Quantum Hamiltonian Prediction Benchmark for QM9 Molecules NeurIPS 2023