English

Sparse Full Configuration Interaction

Chemical Physics 2024-01-08 v2

Abstract

We propose an efficient deterministic method to calculate the full configuration interaction (FCI) ground state energy. This method leverages the sparseness of the Lanczos basis vectors that span the Krylov subspace associated with the Hamiltonian to rapidly calculate the lowest eigenvalue of the effective Hamiltonian formed in this basis. By iteratively performing the spanning and diagonalization steps, this method is capable of rapidly reaching chemical accuracy for a variety of strongly correlated molecules, including stretched N2_2 and C2_2, in merely several tens of iterations. To accelerate our algorithm, we implement parallelized sparse matrix-sparse vector multiplication, which features a novel hashing method that establishes a one-to-one correspondence between the set of full configuration Slater determinants and a set of consecutive integers. A near-linear acceleration was observed.

Keywords

Cite

@article{arxiv.2312.01846,
  title  = {Sparse Full Configuration Interaction},
  author = {Lijun Wang},
  journal= {arXiv preprint arXiv:2312.01846},
  year   = {2024}
}

Comments

Added references and corrected typos

R2 v1 2026-06-28T13:40:16.861Z