pytenet.thc

Tensor hypercontraction (THC) representation of molecular Hamiltonians.

References

  • Robert M. Parrish, Edward G. Hohenstein, Todd J. Martínez, C. David Sherrill Tensor hypercontraction. II. Least-squares renormalization J. Chem. Phys. 137, 224106 (2012)

  • Jianfeng Lu, Lexing Ying Compression of the electron repulsion integral tensor in tensor hypercontraction format with cubic scaling cost J. Comput. Phys. 302, 329-335 (2015)

  • Joonho Lee, Lin Lin, Martin Head-Gordon Systematically improvable tensor hypercontraction: interpolative separable density-fitting for molecules applied to exact exchange, second- and third-order Møller-Plesset perturbation theory J. Chem. Theory Comput. 16, 243-263 (2020)

  • Yu Wang, Maxine Luo, Matthias Reumann, Christian B. Mendl Enhanced Krylov methods for molecular Hamiltonians: Reduced memory cost and complexity scaling via tensor hypercontraction J. Chem. Theory Comput. 21, 6874-6886 (2025)

Functions

apply_thc_spin_molecular_hamiltonian(...)

Apply a molecular Hamiltonian in tensor hypercontraction representation to a state in MPS form.

Classes

THCSpinMolecularHamiltonian(tkin, ...)

Tensor hypercontraction (THC) representation of a molecular Hamiltonian, assuming a spin orbital basis.