torch_sim.models.dispersion

DFT-D3(BJ) dispersion correction model.

Wraps the nvalchemiops Warp-accelerated DFT-D3 implementation as a ModelInterface, with full PBC, stress (virial), and batched system support.

References

• Grimme et al., J. Chem. Phys. 132, 154104 (2010). https://doi.org/10.1063/1.3382344

• Grimme et al., J. Comput. Chem. 32, 1456-1465 (2011). https://doi.org/10.1002/jcc.21759

• nvalchemi-toolkit-ops: https://github.com/NVIDIA/nvalchemi-toolkit-ops

Classes

D3DispersionModel	DFT-D3(BJ) dispersion correction as a ModelInterface.
TYPE_CHECKING	bool(x) -> bool