DFT+U Type Strong Correlation Functional Derived from Multiconfigurational Wavefunction Theory
Chemical Physics
2023-07-25 v2
Abstract
We present a DFT+U-type functional for strong correlation, derived from multiconfigurational wavefunction theory. The reference system experiences electron-electron interactions only in DFT+U-type atomic states, yielding a block-localized configuration interaction Hamiltonian which depends on the atomic state occupancies and the promotion energies of doubly excited determinants. Simple approximations for the promotion energies recover the flat-plane condition and provide beyond-zero-sum accuracy for iron spin-crossover complexes.
Cite
@article{arxiv.2305.07736,
title = {DFT+U Type Strong Correlation Functional Derived from Multiconfigurational Wavefunction Theory},
author = {Benjamin G. Janesko},
journal= {arXiv preprint arXiv:2305.07736},
year = {2023}
}