Cumulant-based calculations of the correlation energy in a molecule
Strongly Correlated Electrons
2021-09-01 v1
Abstract
The problem of constructing a guaranteed convergent sequence of corrections to the Hartree--Fock ground state energy of a molecule without storing the many-electron wave function is considered. Several methods based on cumulants are considered and it is shown that such a sequence is obtained by Lanczos tridiagonalization, in which the elements of the tridiagonal matrix are calculated through cumulants.
Keywords
Cite
@article{arxiv.2108.13786,
title = {Cumulant-based calculations of the correlation energy in a molecule},
author = {A. K. Zhuravlev},
journal= {arXiv preprint arXiv:2108.13786},
year = {2021}
}