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deeph
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Deep neural networks for density functional theory Hamiltonian.
dftjuliaphysicspytorchdensity-functional-theoryhamiltonianfirst-principles-calculationsab-initio-simulationsequivariant-networkdeeph
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Oct 7, 2024 - Python
Extended DeepH (xDeepH) method for magnetic materials.
dftphysicspytorchdensity-functional-theoryhamiltonianfirst-principles-calculationsab-initio-simulationsequivariant-networkdeeph
- Updated
Jun 14, 2023 - Python
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