Correct quantum chemistry in a minimal basis from effective Hamiltonians
Chemical Physics
2015-02-18 v1 Strongly Correlated Electrons
Abstract
We describe how to create ab-initio effective Hamiltonians that qualitatively describe correct chemistry even when used with a minimal basis. The Hamiltonians are obtained by folding correlation down from a large parent basis into a small, or minimal, target basis, using the machinery of canonical transformations. We demonstrate the quality of these effective Hamiltonians to correctly capture a wide range of excited states in water, nitrogen, and ethylene, and to describe ground and excited state bond-breaking in nitrogen and the chromium dimer, all in small or minimal basis sets.
Cite
@article{arxiv.1502.04698,
title = {Correct quantum chemistry in a minimal basis from effective Hamiltonians},
author = {Thomas J. Watson and Garnet Kin-Lic Chan},
journal= {arXiv preprint arXiv:1502.04698},
year = {2015}
}