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Utilizing a Perturbative Inverse of the Hamiltonian to Improve Lanczos Diagonalization

  • Jeffrey Keyes
  • Carlos Jimenez-Hoyos
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Abstract

The use of the shifted inverse Hamiltonian in the Lanczos algorithm is examined. We present a perturbative inverse and demonstrate that the Krylov subspace formed from it is better suited to approximating the ground state wavefunction compared with the Hamiltonian itself. We further demonstrate that the perturbative inverse provides an adequately accurate approximation to the inverse Hamiltonian at second order. Naturally, the quality of the results depend on the quality of the initial guess, here we use the Hartree-Fock, CISD, MP-PT1, and EN-PT1 wavefunctions. Lastly, we examine the scaling of the method where we find that accurate results can be found for similar cost as PT5.

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Cite

BibTeXRIS
BibTeX
@misc{keyes2026utilizing,
  title = {{Utilizing a Perturbative Inverse of the Hamiltonian to Improve Lanczos Diagonalization}},
  author = {Jeffrey Keyes and Carlos Jimenez-Hoyos},
  howpublished = {arXiv},
  year = {2026},
  month = oct,
  doi = {10.48550/arxiv.2610.00128},
  eprint = {2610.00128},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2610.00128},
}
RIS
TY  - UNPB
TI  - Utilizing a Perturbative Inverse of the Hamiltonian to Improve Lanczos Diagonalization
AU  - Jeffrey Keyes
AU  - Carlos Jimenez-Hoyos
PY  - 2026
DA  - 2026/10/01
PB  - arXiv
DO  - 10.48550/arxiv.2610.00128
UR  - https://arxiv.org/abs/2610.00128
AB  - The use of the shifted inverse Hamiltonian in the Lanczos algorithm is examined. We present a perturbative inverse and demonstrate that the Krylov subspace formed from it is better suited to approximating the ground state wavefunction compared with the Hamiltonian itself. We further demonstrate that the perturbative inverse provides an adequately accurate approximation to the inverse Hamiltonian at second order. Naturally, the quality of the results depend on the quality of the initial guess, here we use the Hartree-Fock, CISD, MP-PT1, and EN-PT1 wavefunctions. Lastly, we examine the scaling of the method where we find that accurate results can be found for similar cost as PT5.
ER  -